Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.124 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.001 | 157.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.002 | 272.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.002 | 272.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.002 | 272.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.003 | 204.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.003 | 39.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.003 | 272.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.004 | 55.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.004 | 68.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.005 | 55.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.005 | 68.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.006 | 354.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.012 | 68.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.013 | 157.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.014 | 222.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.015 | 68.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.016 | 68.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.018 | 354.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.018 | 314.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.021 | 272.7 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.021 | 278.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.023 | 196.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.024 | 314.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.025 | 354.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.034 | 334.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.042 | 314.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.046 | 334.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.047 | 196.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.047 | 157.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.050 | 167.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.051 | 222.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.052 | 167.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.057 | 196.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.057 | 314.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.058 | 222.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.063 | 222.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.063 | 204.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.066 | 354.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.070 | 167.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.072 | 204.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.074 | 111.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.076 | 236.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.076 | 204.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.076 | 167.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.078 | 204.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.080 | 167.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.082 | 314.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.084 | 314.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.086 | 314.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.095 | 39.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 37 | 37 | 0 | 0 | 0 |
37 | 50 | 37 | 0 | 0 | 0 |
37 | 37 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
54.5 | -23.2 | -23.2 | 0 | 0 | 0 |
-23.2 | 54.5 | -23.2 | 0 | 0 | 0 |
-23.2 | -23.2 | 54.5 | 0 | 0 | 0 |
0 | 0 | 0 | 46.7 | 0 | 0 |
0 | 0 | 0 | 0 | 46.7 | 0 |
0 | 0 | 0 | 0 | 0 | 46.7 |
Shear Modulus GV15 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy1.95 |
Poisson's Ratio0.35 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.13100 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13100 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13100 |
Piezoelectric Modulus ‖eij‖max0.13100 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.74 | 0.00 | 0.00 |
0.00 | 16.74 | 0.00 |
0.00 | 0.00 | 16.74 |
Dielectric Tensor εij (total) |
||
---|---|---|
28.21 | 0.00 | 0.00 |
0.00 | 28.21 | 0.00 |
0.00 | 0.00 | 28.21 |
Polycrystalline dielectric constant
εpoly∞
16.74
|
Polycrystalline dielectric constant
εpoly
28.21
|
Refractive Index n4.09 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.106 | 30.942 | 2.343 | 8.077 | |||
pack_evans_james | -2.106 | 30.945 | 0.259 | 4.028 | |||
vinet | -2.107 | 30.913 | 2.401 | 6.204 | |||
tait | -2.107 | 30.918 | 0.262 | 6.199 | |||
birch_euler | -2.107 | 30.932 | 0.295 | 1.066 | |||
pourier_tarantola | -2.109 | 30.899 | 0.046 | 3.100 | |||
birch_lagrange | -2.114 | 30.925 | 0.174 | 6.602 | |||
murnaghan | -2.105 | 30.985 | 0.252 | 3.857 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
InAs (mp-20305) | 0.0000 | 0.000 | 2 |
CdTe (mp-406) | 0.0000 | 0.000 | 2 |
MnSe (mp-2293) | 0.0000 | 0.004 | 2 |
CuBr (mp-22913) | 0.0000 | 0.000 | 2 |
AgI (mp-22925) | 0.0000 | 0.000 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Se |
Final Energy/Atom-2.1055 eV |
Corrected Energy-4.6831 eV
Uncorrected energy = -4.2111 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -4.6831 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)