material

NaMnF3
ID:

mp-560242
DOI:

10.17188/1271356

Tags: High pressure experimental phase Sodium trifluoromanganate(II)

Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.991 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
3.36 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.748 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 67745 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Plane
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.000 228.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.003 131.1
GaAs (mp-2534) <1 1 1> <0 1 0> 0.004 228.3
KCl (mp-23193) <1 0 0> <1 1 0> 0.010 329.0
Cu (mp-30) <1 0 0> <1 1 0> 0.012 65.8
BN (mp-984) <1 1 1> <1 0 0> 0.015 237.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.017 131.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.017 263.2
Ge (mp-32) <1 1 1> <0 1 0> 0.017 228.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.019 196.7
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.024 137.0
SiC (mp-8062) <1 0 0> <1 1 0> 0.024 329.0
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.029 142.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.029 131.1
AlN (mp-661) <1 0 0> <1 1 1> 0.029 220.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.041 360.6
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.041 91.3
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.043 197.4
CdS (mp-672) <1 0 0> <0 1 0> 0.047 319.6
Ag (mp-124) <1 1 1> <1 0 0> 0.049 237.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.050 189.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.050 262.3
CdS (mp-672) <1 1 1> <1 1 0> 0.052 263.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.054 331.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.058 284.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.060 319.6
TePb (mp-19717) <1 1 0> <0 1 0> 0.061 182.6
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.062 65.8
NaCl (mp-22862) <1 1 0> <0 1 0> 0.063 45.7
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.064 57.6
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.064 57.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.064 319.6
ZnO (mp-2133) <1 1 1> <0 1 1> 0.065 224.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.065 163.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.072 45.7
C (mp-48) <1 0 0> <0 0 1> 0.073 360.6
CdS (mp-672) <1 0 1> <0 1 0> 0.076 228.3
NaCl (mp-22862) <1 1 1> <0 1 0> 0.077 228.3
GaN (mp-804) <0 0 1> <0 0 1> 0.082 163.9
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.082 337.2
ZnO (mp-2133) <0 0 1> <0 1 1> 0.083 56.2
C (mp-48) <0 0 1> <0 1 1> 0.083 168.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.083 172.9
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.084 56.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.087 137.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.089 142.2
Al (mp-134) <1 1 0> <0 1 0> 0.090 45.7
Al (mp-134) <1 1 1> <0 1 1> 0.092 56.2
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.093 182.6
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.094 220.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
110 38 48 0 0 0
38 99 35 0 0 0
48 35 92 0 0 0
0 0 0 22 0 0
0 0 0 0 31 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
12.5 -2.9 -5.5 0 0 0
-2.9 12.3 -3.1 0 0 0
-5.5 -3.1 15 0 0 0
0 0 0 45.3 0 0
0 0 0 0 32.6 0
0 0 0 0 0 39.4
Shear Modulus GV
28 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdScO3 (mp-5690) 0.0831 0.012 3
NdInO3 (mp-755138) 0.0793 0.015 3
PrLuO3 (mp-21872) 0.0584 0.013 3
LaInO3 (mp-11623) 0.0573 0.006 3
NaMnF3 (mp-616258) 0.0125 0.000 3
Ca2SnSbO6 (mvc-3972) 0.1895 0.076 4
HoMgCr2O6 (mvc-10197) 0.2082 0.098 4
CaHo(WO3)2 (mvc-10339) 0.1951 0.140 4
CaHo(MoO3)2 (mvc-10340) 0.1867 0.000 4
CaPr(SnO3)2 (mvc-9344) 0.1552 0.132 4
U2S3 (mp-672690) 0.6383 0.194 2
Fe2O3 (mp-777192) 0.6417 0.732 2
Al2O3 (mp-642363) 0.5457 0.280 2
Cr3C2 (mp-570112) 0.6298 0.030 2
Fe2O3 (mp-1078361) 0.6454 0.704 2
Mg3AlFe(SiO4)3 (mp-699146) 0.3321 0.311 5
LaMgFeSnO6 (mvc-9082) 0.2868 0.290 5
LaMgCrMoO6 (mvc-9867) 0.2935 0.087 5
LaMgCrSbO6 (mvc-9859) 0.2869 0.329 5
LaMgCrSnO6 (mvc-9925) 0.2833 0.148 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Na_pv Mn_pv F
Final Energy/Atom
-5.6023 eV
Corrected Energy
-124.2624 eV
Uncorrected energy = -112.0464 eV Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -124.2624 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 65770
  • 67745
  • 67746
  • 15621
Submitted by
User remarks:
  • Sodium trifluoromanganate(II)

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)