material

MnFeAs

ID:

mp-505803

DOI:

10.17188/1262765


Tags: Manganese iron arsenide (1/1/1) Iron manganese arsenide (1/1/1)

Material Details

Final Magnetic Moment
8.162 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.146 eV

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

Energy Above Hull / Atom
0.052 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
7.55 g/cm3

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

Decomposes To
MnFeAs
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Al (mp-134) <1 1 0> <1 0 1> 0.001 207.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 124.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 110.4
Mg (mp-153) <1 0 1> <1 0 0> 0.002 132.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.002 345.1
Ni (mp-23) <1 0 0> <0 0 1> 0.004 110.4
Ag (mp-124) <1 0 0> <0 0 1> 0.005 69.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.005 345.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 124.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 27.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.012 207.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.014 124.2
AlN (mp-661) <1 0 1> <1 1 0> 0.016 124.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.016 165.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.017 155.5
AlN (mp-661) <1 0 0> <1 0 0> 0.018 110.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.019 345.1
C (mp-48) <0 0 1> <0 0 1> 0.031 110.4
Au (mp-81) <1 0 0> <0 0 1> 0.031 69.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.033 345.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.036 27.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.038 220.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.041 155.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.045 248.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.050 279.9
AlN (mp-661) <1 1 1> <1 0 0> 0.053 198.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.055 345.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.056 233.7
Ag (mp-124) <1 1 1> <1 0 0> 0.057 241.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.061 207.0
Mg (mp-153) <1 0 0> <0 0 1> 0.065 82.8
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.068 217.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.073 345.1
Au (mp-81) <1 1 0> <1 1 0> 0.076 124.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.083 198.0
AlN (mp-661) <0 0 1> <0 0 1> 0.089 151.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.089 55.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.093 234.7
GaN (mp-804) <1 0 1> <1 0 0> 0.097 132.0
CdS (mp-672) <1 1 1> <1 1 0> 0.100 155.5
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> 0.100 136.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.102 241.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.104 132.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.106 124.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.112 285.9
PbS (mp-21276) <1 1 1> <1 0 1> 0.113 311.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.123 276.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.125 345.1
C (mp-48) <1 1 0> <1 0 1> 0.135 233.7
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.139 170.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 41 103 0 0 0
41 163 103 0 0 0
103 103 249 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
8.3 0.1 -3.5 0 0 0
0.1 8.3 -3.5 0 0 0
-3.5 -3.5 6.9 0 0 0
0 0 0 41.1 0 0
0 0 0 0 41.1 0
0 0 0 0 0 17.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mn_pv As Fe_pv
Final Energy/Atom
-7.5723 eV
Corrected Energy
-45.4337 eV
-45.4337 eV = -45.4337 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610492
  • 93237
  • 93238

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)