material

FeAs

ID:

mp-427

DOI:

10.17188/1208014


Tags: Iron arsenide (1/1) Westerveldite Iron(III) arsenide

Material Details

Final Magnetic Moment
2.017 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
-0.200 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
8.09 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
Pnma [62]
Hall
-P 2ac 2n
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]
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.006 161.0
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.009 133.7
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.010 133.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.013 71.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.020 143.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.034 178.9
CdS (mp-672) <1 0 0> <0 0 1> 0.039 143.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.043 318.1
C (mp-48) <1 0 1> <0 0 1> 0.051 161.0
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.056 99.4
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.056 187.2
Mg (mp-153) <1 0 0> <0 1 1> 0.057 133.7
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.057 187.2
GaAs (mp-2534) <1 1 0> <0 1 1> 0.059 187.2
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.059 294.2
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.065 187.2
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.067 139.2
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.072 321.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.078 125.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.080 53.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.080 227.9
BN (mp-984) <1 0 1> <0 0 1> 0.084 161.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.084 214.7
Ge (mp-32) <1 1 0> <0 1 1> 0.087 187.2
GaTe (mp-542812) <1 1 0> <1 0 0> 0.089 194.2
GaSe (mp-1943) <1 1 1> <0 1 0> 0.094 119.3
SiC (mp-11714) <1 1 1> <1 0 1> 0.097 111.0
LaF3 (mp-905) <0 0 1> <1 1 0> 0.104 227.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.106 226.6
MgO (mp-1265) <1 0 0> <0 1 0> 0.107 178.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.112 226.6
ZnO (mp-2133) <1 0 1> <0 1 1> 0.115 80.2
C (mp-48) <0 0 1> <0 1 0> 0.116 218.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.120 89.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.122 129.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.123 89.5
AlN (mp-661) <1 1 0> <0 0 1> 0.124 53.7
Si (mp-149) <1 0 0> <0 0 1> 0.125 89.5
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.127 332.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.127 210.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.130 76.0
InAs (mp-20305) <1 1 1> <1 0 1> 0.136 332.9
GaTe (mp-542812) <1 0 0> <1 0 1> 0.138 221.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.140 97.1
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.140 298.2
InP (mp-20351) <1 1 0> <0 1 0> 0.144 99.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.144 133.7
C (mp-66) <1 1 0> <0 1 0> 0.147 178.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.147 53.7
Ge (mp-32) <1 0 0> <0 1 1> 0.148 133.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
285 114 146 0 0 0
114 265 123 0 0 0
146 123 181 0 0 0
0 0 0 99 0 0
0 0 0 0 128 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
6 -0.5 -4.5 0 0 0
-0.5 5.6 -3.4 0 0 0
-4.5 -3.4 11.4 0 0 0
0 0 0 10.1 0 0
0 0 0 0 7.8 0
0 0 0 0 0 9.5
Shear Modulus GV
90 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
1.25
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Fe_pv As
Final Energy/Atom
-6.7594 eV
Corrected Energy
-54.0751 eV
-54.0751 eV = -54.0751 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 48032
  • 48033
  • 48034
  • 48035
  • 48036
  • 15009
  • 610474
  • 30413
  • 42447
  • 42448
  • 42449
  • 42450
  • 42451
  • 34036
  • 610452
  • 48031

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)