material

ErAs

ID:

mp-1688

DOI:

10.17188/1192219


Tags: Erbium arsenide - B1 Erbium arsenide

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
-1.512 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
8.35 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 47.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 33.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 94.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 66.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 283.0
C (mp-66) <1 0 0> <1 0 0> 0.011 166.7
Ge (mp-32) <1 1 1> <1 1 1> 0.012 57.8
Ge (mp-32) <1 1 0> <1 1 0> 0.012 47.2
Ge (mp-32) <1 0 0> <1 0 0> 0.014 33.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.016 57.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.019 57.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.020 266.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.030 231.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.031 94.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.033 233.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.033 94.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.035 141.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.050 57.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.052 47.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.057 166.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.057 266.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.058 33.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.058 141.5
AlN (mp-661) <0 0 1> <1 1 1> 0.062 231.0
Si (mp-149) <1 0 0> <1 0 0> 0.064 266.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.072 166.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.076 231.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.079 188.6
BN (mp-984) <0 0 1> <1 0 0> 0.079 266.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.088 57.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.091 47.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.096 231.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.099 188.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.101 33.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.103 133.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.113 173.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.147 233.4
Ni (mp-23) <1 1 0> <1 1 0> 0.184 141.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.199 231.0
GaN (mp-804) <0 0 1> <1 0 0> 0.221 333.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.221 166.7
GaSe (mp-1943) <0 0 1> <1 1 0> 0.224 188.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.224 94.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.229 233.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.230 233.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.242 300.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.248 266.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.274 300.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.284 166.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.285 330.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 25 25 0 0 0
25 189 25 0 0 0
25 25 189 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.6 -0.6 0 0 0
-0.6 5.5 -0.6 0 0 0
-0.6 -0.6 5.5 0 0 0
0 0 0 24.5 0 0
0 0 0 0 24.5 0
0 0 0 0 0 24.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: As Er_3
Final Energy/Atom
-6.1256 eV
Corrected Energy
-12.2512 eV
-12.2512 eV = -12.2512 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 602416
  • 167762
  • 610387
  • 43644

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)