material

LiCoAs

ID:

mp-20698

DOI:

10.17188/1195853


Tags: Cobalt lithium arsenide (1/1/1)

Material Details

Final Magnetic Moment
0.254 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
-0.497 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
5.40 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
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]
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.003 227.8
InP (mp-20351) <1 0 0> <0 0 1> 0.004 70.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.005 162.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.007 113.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.007 226.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.010 127.2
GaAs (mp-2534) <1 1 1> <1 1 0> 0.011 227.8
ZnO (mp-2133) <1 1 0> <1 1 1> 0.012 212.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.013 127.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.019 339.2
InSb (mp-20012) <1 0 0> <1 1 1> 0.022 177.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.022 127.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.023 127.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.027 162.7
CdTe (mp-406) <1 0 0> <1 1 1> 0.029 177.4
TePb (mp-19717) <1 1 0> <1 0 1> 0.030 243.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.031 162.7
Ge (mp-32) <1 1 1> <1 1 0> 0.033 227.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.034 162.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.034 161.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 56.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.039 108.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.039 161.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.040 130.2
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.040 253.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.041 254.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.047 227.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.048 184.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.050 115.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.051 113.1
C (mp-66) <1 1 0> <1 0 0> 0.051 161.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.054 226.2
Al (mp-134) <1 1 0> <1 1 0> 0.055 162.7
Au (mp-81) <1 0 0> <0 0 1> 0.057 70.7
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.063 254.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.068 115.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.071 115.1
C (mp-66) <1 0 0> <0 0 1> 0.071 113.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.072 161.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.073 115.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.073 276.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.073 97.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.077 268.6
NaCl (mp-22862) <1 1 1> <1 1 0> 0.077 227.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.080 162.7
Mg (mp-153) <1 0 0> <0 0 1> 0.080 84.8
BN (mp-984) <0 0 1> <0 0 1> 0.081 113.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.081 115.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.084 311.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.085 127.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 6 45 0 0 0
6 103 45 0 0 0
45 45 99 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
12.5 2.2 -6.7 0 0 0
2.2 12.5 -6.7 0 0 0
-6.7 -6.7 16.3 0 0 0
0 0 0 50.4 0 0
0 0 0 0 50.4 0
0 0 0 0 0 18.4
Shear Modulus GV
33 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Co As
Final Energy/Atom
-5.0562 eV
Corrected Energy
-30.3369 eV
-30.3369 eV = -30.3369 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107932

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)