material

Fe2As

ID:

mp-20426

DOI:

10.17188/1195551


Tags: Iron arsenide (2/1)

Material Details

Final Magnetic Moment
6.615 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
-0.071 eV

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

Energy Above Hull / Atom
0.063 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
7.95 g/cm3

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

Decomposes To
Fe + FeAs
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]
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.005 191.5
Mg (mp-153) <1 1 1> <0 0 1> 0.007 120.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.008 120.8
BN (mp-984) <1 1 1> <1 1 0> 0.014 270.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.014 134.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.015 67.1
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.016 270.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.017 63.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.018 228.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.021 67.1
CdS (mp-672) <0 0 1> <0 0 1> 0.022 107.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.029 174.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.030 120.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 107.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.031 270.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.038 170.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.040 174.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.041 164.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.043 164.8
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.048 150.5
Si (mp-149) <1 0 0> <0 0 1> 0.052 120.8
CdS (mp-672) <1 1 0> <1 0 1> 0.055 50.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.057 120.8
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.057 255.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.058 107.4
Ge (mp-32) <1 0 0> <0 0 1> 0.059 67.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.063 174.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.068 53.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.069 234.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.075 174.5
GaN (mp-804) <1 0 0> <1 1 0> 0.076 150.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.078 212.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.082 276.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.083 53.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.084 107.4
AlN (mp-661) <1 1 0> <1 1 1> 0.087 164.8
KCl (mp-23193) <1 0 0> <1 1 1> 0.089 164.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.090 241.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.092 120.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.096 164.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.106 234.1
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.107 240.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.114 335.6
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.116 197.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.118 67.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.119 263.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.120 63.8
GaN (mp-804) <1 1 1> <0 0 1> 0.122 120.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.123 234.1
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.124 226.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 83 120 0 0 0
83 185 120 0 0 0
120 120 311 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.1 -2.2 0 0 0
-2.1 7.8 -2.2 0 0 0
-2.2 -2.2 4.9 0 0 0
0 0 0 34.1 0 0
0 0 0 0 34.1 0
0 0 0 0 0 18.6
Shear Modulus GV
46 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv As
Final Energy/Atom
-7.2639 eV
Corrected Energy
-43.5834 eV
-43.5834 eV = -43.5834 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610472
  • 415628
  • 610464
  • 16844
  • 610470

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)