material

FeAs2

ID:

mp-2008

DOI:

10.17188/1195234


Tags: Iron arsenide (1/2) Loellingite

Material Details

Final Magnetic Moment
0.000 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
-0.261 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
7.42 g/cm3

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

Decomposes To
Stable
Band Gap
0.280 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
Pnnm [58]
Hall
-P 2 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]
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.009 176.8
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.010 46.3
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.012 46.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.016 138.2
InSb (mp-20012) <1 0 0> <1 0 1> 0.018 176.8
CdTe (mp-406) <1 0 0> <1 0 1> 0.029 176.8
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.047 69.3
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.049 46.3
MgO (mp-1265) <1 0 0> <1 1 0> 0.052 36.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.052 72.5
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.053 231.4
GaAs (mp-2534) <1 0 0> <0 1 1> 0.055 231.4
KCl (mp-23193) <1 0 0> <1 1 0> 0.063 326.3
TeO2 (mp-2125) <1 1 1> <0 1 1> 0.069 208.3
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.075 72.5
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.078 121.2
PbS (mp-21276) <1 0 0> <1 1 0> 0.078 36.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.079 145.0
Ge (mp-32) <1 0 0> <0 1 1> 0.085 231.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.089 138.5
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.103 286.6
GaN (mp-804) <0 0 1> <0 1 0> 0.106 242.4
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.107 275.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.110 153.5
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.115 254.5
CdS (mp-672) <1 1 1> <1 1 1> 0.115 157.5
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.125 254.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.127 145.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.129 217.5
C (mp-48) <1 0 1> <0 1 1> 0.164 138.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.169 176.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.186 275.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.188 35.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.210 286.6
Al (mp-134) <1 0 0> <1 1 0> 0.210 145.0
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.213 231.4
TiO2 (mp-390) <1 0 0> <0 1 0> 0.229 225.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.231 30.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.236 155.8
BN (mp-984) <1 0 1> <0 1 1> 0.239 138.8
NaCl (mp-22862) <1 1 0> <0 1 1> 0.248 46.3
GaN (mp-804) <1 1 0> <1 0 1> 0.248 176.8
Ni (mp-23) <1 1 0> <0 1 1> 0.250 69.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.255 103.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.265 159.2
TePb (mp-19717) <1 1 0> <0 1 1> 0.269 185.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.284 190.5
Mg (mp-153) <1 1 0> <1 0 1> 0.284 176.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.288 196.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.292 259.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 68 81 0 0 0
68 349 26 0 0 0
81 26 232 0 0 0
0 0 0 68 0 0
0 0 0 0 132 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
4 -0.7 -1.3 0 0 0
-0.7 3 -0.1 0 0 0
-1.3 -0.1 4.8 0 0 0
0 0 0 14.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 6.8
Shear Modulus GV
116 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
25.11 0.00 -0.00
0.00 27.37 0.00
-0.00 0.00 39.37
Dielectric Tensor εij (total)
51.73 -0.00 0.00
-0.00 41.60 -0.00
0.00 -0.00 53.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
30.62
Polycrystalline dielectric constant εpoly
(total)
48.93
Refractive Index n
5.53
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Fe_pv As
Final Energy/Atom
-6.1863 eV
Corrected Energy
-37.1176 eV
-37.1176 eV = -37.1176 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42114
  • 42723
  • 610471
  • 42603
  • 41805
  • 94062
  • 65168
  • 610453
  • 610456
  • 41724

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)