material

Ca(MgAs)2

ID:

mp-9564

DOI:

10.17188/1313334


Tags: Calcium magnesium arsenide (1/2/2)

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
-0.947 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
3.33 g/cm3

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

Decomposes To
Stable
Band Gap
1.261 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
CdS (mp-672) <0 0 1> <0 0 1> 0.001 199.5
C (mp-66) <1 1 1> <0 0 1> 0.001 66.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 66.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.006 282.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 66.5
AlN (mp-661) <0 0 1> <1 0 1> 0.011 177.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 66.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.012 219.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.014 66.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.020 116.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.026 116.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.027 66.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.031 108.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.036 199.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.041 66.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.041 282.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.041 66.5
GaSe (mp-1943) <1 0 0> <1 1 0> 0.043 271.3
Mg (mp-153) <1 0 1> <1 0 1> 0.046 283.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.046 282.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.049 66.5
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.050 248.3
InP (mp-20351) <1 0 0> <1 1 1> 0.054 283.8
SiC (mp-7631) <1 1 1> <1 0 1> 0.058 248.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.062 266.0
Au (mp-81) <1 0 0> <1 1 1> 0.062 227.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.067 249.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.067 282.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.071 282.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.075 49.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.075 283.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.076 248.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.081 344.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.081 199.5
Cu (mp-30) <1 1 0> <1 0 0> 0.086 219.3
C (mp-48) <0 0 1> <0 0 1> 0.089 149.6
BN (mp-984) <0 0 1> <0 0 1> 0.090 16.6
C (mp-66) <1 1 0> <1 0 0> 0.091 219.3
Ag (mp-124) <1 0 0> <1 1 1> 0.093 227.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.094 66.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.095 282.0
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.095 177.3
InP (mp-20351) <1 1 0> <1 0 1> 0.100 248.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.107 249.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.110 249.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.110 156.6
Cu (mp-30) <1 0 0> <1 0 0> 0.110 156.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.111 188.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.112 116.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 33 25 0 0 0
33 101 25 -0 -0 0
25 25 84 0 0 0
0 -0 0 38 0 -0
0 -0 0 0 38 0
0 0 0 -0 0 34
Compliance Tensor Sij (10-12Pa-1)
11.5 -3.1 -2.5 -0.1 0 0
-3.1 11.5 -2.5 0.1 0 0
-2.5 -2.5 13.3 0 0 0
-0.1 0.1 0 26.3 0 0
0 0 0 0 26.3 -0.2
0 0 0 0 -0.2 29.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.95 -0.00 0.00
-0.00 8.95 0.00
0.00 0.00 9.35
Dielectric Tensor εij (total)
15.37 -0.00 -0.00
-0.00 15.37 -0.00
-0.00 -0.00 18.12
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.08
Polycrystalline dielectric constant εpoly
(total)
16.28
Refractive Index n
3.01
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ca_sv As
Final Energy/Atom
-3.8479 eV
Corrected Energy
-19.2393 eV
-19.2393 eV = -19.2393 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 100041

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)