material

Mn3Fe

ID:

mp-999545

DOI:

10.17188/1317607


Material Details

Final Magnetic Moment
0.194 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
0.027 eV

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

Energy Above Hull / Atom
0.027 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
8.13 g/cm3

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

Decomposes To
Fe + Mn
Band Gap
0.000 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
Pmmm [47]
Hall
-P 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.000 119.3
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.014 64.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.023 263.1
CdSe (mp-2691) <1 1 1> <1 0 0> 0.029 266.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.038 115.5
C (mp-66) <1 1 1> <1 0 0> 0.042 88.9
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.045 94.7
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.046 318.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.051 284.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.061 44.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.069 88.9
GaSb (mp-1156) <1 1 1> <1 0 0> 0.075 266.6
Mg (mp-153) <1 0 1> <1 1 1> 0.087 94.7
BN (mp-984) <0 0 1> <1 1 0> 0.094 21.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.095 79.5
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.099 266.6
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.101 87.7
GaN (mp-804) <1 1 1> <1 1 1> 0.104 213.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.125 80.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.137 266.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.142 318.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.158 258.4
PbSe (mp-2201) <1 1 1> <1 0 0> 0.164 266.6
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.166 102.7
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.166 94.7
ZnO (mp-2133) <1 0 0> <0 1 1> 0.167 156.2
KCl (mp-23193) <1 1 1> <1 1 0> 0.173 285.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.186 294.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.187 160.0
Si (mp-149) <1 1 0> <0 0 1> 0.187 169.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.195 169.3
BN (mp-984) <1 0 1> <0 0 1> 0.203 80.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.215 318.1
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.227 248.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.236 87.7
GaSb (mp-1156) <1 1 0> <0 1 1> 0.236 109.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.239 169.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.239 213.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.241 71.1
PbSe (mp-2201) <1 1 0> <0 1 1> 0.248 109.4
CdSe (mp-2691) <1 1 0> <0 1 1> 0.254 109.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.264 133.6
TiO2 (mp-390) <1 1 0> <0 1 1> 0.265 156.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.283 106.7
NaCl (mp-22862) <1 0 0> <0 1 0> 0.292 64.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.299 64.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.307 89.1
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.327 139.2
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.328 93.7
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.335 269.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
806 668 757 0 0 0
668 1017 684 0 0 0
757 684 1181 0 0 0
0 0 0 85 0 0
0 0 0 0 173 0
0 0 0 0 0 175
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.6 -1.8 0 0 0
-1.6 2.2 -0.3 0 0 0
-1.8 -0.3 2.2 0 0 0
0 0 0 11.8 0 0
0 0 0 0 5.8 0
0 0 0 0 0 5.7
Shear Modulus GV
146 GPa
Bulk Modulus KV
803 GPa
Shear Modulus GR
126 GPa
Bulk Modulus KR
765 GPa
Shear Modulus GVRH
136 GPa
Bulk Modulus KVRH
784 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Fe_pv
Final Energy/Atom
-8.9580 eV
Corrected Energy
-35.8321 eV
-35.8321 eV = -35.8321 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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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)