material

LiCdAs

ID:

mp-1009006

DOI:

10.17188/1325179

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Lithium cadmium arsenide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.229 eV

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

Energy Above Hull / Atom
0.252 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
5.60 g/cm3

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

Decomposes To
LiCdAs
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
BN (mp-984) <0 0 1> <1 0 0> 263.1
BN (mp-984) <1 0 1> <1 0 0> 263.1
BN (mp-984) <1 1 0> <1 1 1> 65.1
BN (mp-984) <1 1 1> <1 0 0> 263.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 195.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 187.9
Al (mp-134) <1 0 0> <1 0 0> 150.3
Al (mp-134) <1 1 0> <1 1 0> 212.6
Al (mp-134) <1 1 1> <1 1 1> 195.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 318.9
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 130.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 225.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 195.3
CdTe (mp-406) <1 0 0> <1 0 0> 338.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 212.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 300.6
SiC (mp-7631) <0 0 1> <1 0 0> 263.1
SiC (mp-7631) <1 0 0> <1 0 0> 187.9
SiC (mp-7631) <1 0 1> <1 0 0> 187.9
SiC (mp-7631) <1 1 0> <1 1 0> 159.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 75.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 106.3
MgO (mp-1265) <1 0 0> <1 0 0> 37.6
MgO (mp-1265) <1 1 0> <1 1 0> 53.1
MgO (mp-1265) <1 1 1> <1 0 0> 187.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 187.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 263.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 263.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 159.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 195.3
Mg (mp-153) <0 0 1> <1 0 0> 187.9
Mg (mp-153) <1 0 0> <1 0 0> 187.9
Mg (mp-153) <1 1 0> <1 1 0> 318.9
Mg (mp-153) <1 1 1> <1 0 0> 150.3
PbSe (mp-2201) <1 0 0> <1 0 0> 37.6
PbSe (mp-2201) <1 1 0> <1 1 0> 53.1
PbSe (mp-2201) <1 1 1> <1 1 1> 65.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 260.4
PbS (mp-21276) <1 0 0> <1 0 0> 37.6
PbS (mp-21276) <1 1 0> <1 1 0> 53.1
PbS (mp-21276) <1 1 1> <1 1 1> 65.1
GaN (mp-804) <0 0 1> <1 0 0> 187.9
GaN (mp-804) <1 0 0> <1 0 0> 187.9
GaN (mp-804) <1 0 1> <1 1 0> 265.7
GaN (mp-804) <1 1 0> <1 1 0> 318.9
GaN (mp-804) <1 1 1> <1 0 0> 150.3
CdS (mp-672) <0 0 1> <1 0 0> 187.9
CdS (mp-672) <1 0 1> <1 0 0> 263.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> 318.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 338.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 51 51 0 0 0
51 25 51 0 0 0
51 51 25 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
-22.9 15.4 15.4 0 0 0
15.4 -22.9 15.4 0 0 0
15.4 15.4 -22.9 0 0 0
0 0 0 188 0 0
0 0 0 0 188 0
0 0 0 0 0 188
Shear Modulus GV
-2 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
-5.83
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrScBe (mp-631468) 0.0000 1.370 3
CdIrRu (mp-631388) 0.0000 0.675 3
LiIrRh (mp-631269) 0.0000 0.775 3
TiGePt (mp-1008680) 0.0000 0.000 3
HoNiBi (mp-1018139) 0.0000 0.000 3
Mn2Ge (mp-1008920) 0.0000 0.253 2
OsN2 (mp-1008826) 0.0000 0.786 2
Ti2Sn (mp-1008688) 0.0000 0.603 2
Ca2Si (mp-1009733) 0.0000 0.014 2
PuO2 (mp-906948) 0.0000 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cd As
Final Energy/Atom
-2.7227 eV
Corrected Energy
-8.1681 eV
-8.1681 eV = -8.1681 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609966
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium cadmium arsenide (1/1/1)

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)