material

MnFeAs
ID:

mp-4238
DOI:

10.17188/1207989

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

Material Details

Final Magnetic Moment
4.188 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
-0.199 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
7.89 g/cm3

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

Decomposes To
Stable
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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 93239 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* 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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 237.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 237.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 305.7
AlN (mp-661) <0 0 1> <0 0 1> 0.003 34.0
AlN (mp-661) <1 1 0> <1 1 0> 0.011 299.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.012 135.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.015 262.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 101.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.016 237.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.022 237.7
BN (mp-984) <0 0 1> <0 0 1> 0.024 135.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.024 194.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.029 187.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.042 194.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 135.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.051 237.8
CdS (mp-672) <1 0 0> <1 0 0> 0.051 86.4
CdS (mp-672) <1 1 0> <1 1 0> 0.052 149.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.053 135.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.057 345.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.057 237.8
Si (mp-149) <1 0 0> <0 0 1> 0.061 237.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.062 112.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.067 169.9
Ni (mp-23) <1 1 1> <1 0 1> 0.084 322.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.105 194.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.113 187.1
C (mp-48) <1 1 0> <1 1 0> 0.125 336.8
Si (mp-149) <1 1 0> <0 0 1> 0.137 169.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.140 169.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.143 112.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.146 262.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.147 108.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.147 108.0
C (mp-66) <1 1 0> <1 0 0> 0.152 108.0
CdS (mp-672) <0 0 1> <0 0 1> 0.161 135.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.161 172.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.168 172.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.169 108.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.170 194.5
Ni (mp-23) <1 1 0> <1 0 0> 0.172 86.4
AlN (mp-661) <1 1 1> <1 1 0> 0.194 112.3
BN (mp-984) <1 0 0> <1 0 0> 0.202 194.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.202 280.9
BN (mp-984) <1 1 0> <1 0 0> 0.203 237.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.203 64.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.204 169.9
BN (mp-984) <1 0 1> <1 1 0> 0.205 224.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.206 280.9
GaN (mp-804) <0 0 1> <0 0 1> 0.212 237.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
252 101 128 0 0 -1
101 253 128 0 0 -0
128 128 211 0 0 -0
0 0 0 87 -0 0
0 0 0 -0 87 0
-1 -0 -0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.8 -3.1 0 0 0
-0.8 5.8 -3.1 0 0 0
-3.1 -3.1 8.5 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 13.3
Shear Modulus GV
74 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2SrI6 (mp-760418) 0.1190 0.018 3
PrSnPt (mp-20390) 0.1450 0.000 3
MnAsRu (mp-10049) 0.0707 0.000 3
NdSnPt (mp-21111) 0.1435 0.000 3
MnGeRh (mp-1079184) 0.1203 0.009 3
Yb3In3Ge2Au (mp-981207) 0.5260 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.5977 0.006 4
Tm3Mn3Ga2Si (mp-570450) 0.6130 0.090 4
Dy3Mn3Ga2Si (mp-21038) 0.6196 0.122 4
U3Al3NiRu2 (mp-1080528) 0.4040 0.088 4
Mn2P (mp-571176) 0.2281 0.000 2
BaI2 (mp-568536) 0.1676 0.006 2
CeSe2 (mp-1021484) 0.1072 0.019 2
US2 (mp-2849) 0.1630 0.000 2
Ni2P (mp-21167) 0.2378 0.000 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Fe_pv As
Final Energy/Atom
-7.6293 eV
Corrected Energy
-68.6633 eV
-68.6633 eV = -68.6633 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 93240
  • 93239
Submitted by
User remarks:
  • Manganese iron arsenide (1/1/1)

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)