material

CaGa

ID:

mp-6914

DOI:

10.17188/1284633


Tags: Calcium gallide (1/1) Calcium gallium (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
Unknown
Formation Energy / Atom
-0.473 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
3.48 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
Cmcm [63]
Hall
-C 2c 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.002 94.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.004 47.3
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.006 205.0
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.007 199.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.008 153.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.008 256.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.008 153.8
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.009 145.0
C (mp-48) <0 0 1> <1 0 0> 0.010 205.0
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.011 152.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.011 205.0
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.012 304.1
InAs (mp-20305) <1 0 0> <0 1 1> 0.014 152.0
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.016 152.0
Cu (mp-30) <1 1 1> <1 0 0> 0.017 205.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.017 139.5
GaP (mp-2490) <1 0 0> <0 1 1> 0.018 152.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.021 142.0
SiC (mp-8062) <1 0 0> <0 1 1> 0.027 152.0
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.033 152.0
SiC (mp-11714) <1 0 0> <0 1 1> 0.033 253.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.043 163.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.046 331.3
MgO (mp-1265) <1 0 0> <0 1 1> 0.050 304.1
Ni (mp-23) <1 1 1> <0 1 0> 0.051 362.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.055 205.0
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.057 126.9
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.058 290.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.061 331.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.062 189.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.063 283.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.065 307.5
CdSe (mp-2691) <1 0 0> <0 1 1> 0.071 152.0
CsI (mp-614603) <1 0 0> <0 1 1> 0.072 304.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.074 189.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.077 202.7
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.080 152.0
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.082 217.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.082 283.9
GaN (mp-804) <0 0 1> <0 0 1> 0.085 236.6
LiF (mp-1138) <1 0 0> <0 1 1> 0.086 50.7
NaCl (mp-22862) <1 1 0> <0 1 0> 0.086 326.2
GaSb (mp-1156) <1 0 0> <0 1 1> 0.091 152.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.102 181.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.102 54.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.104 283.9
MgO (mp-1265) <1 1 1> <0 1 0> 0.104 217.5
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.109 108.7
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.109 344.4
C (mp-66) <1 1 0> <0 0 1> 0.109 142.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 20 27 0 0 0
20 72 25 0 0 0
27 25 38 0 0 0
0 0 0 21 0 0
0 0 0 0 40 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
16.1 -0.9 -10.7 0 0 0
-0.9 17.8 -10.8 0 0 0
-10.7 -10.8 40.7 0 0 0
0 0 0 48.4 0 0
0 0 0 0 25.3 0
0 0 0 0 0 27.5
Shear Modulus GV
27 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ga_d
Final Energy/Atom
-2.9879 eV
Corrected Energy
-11.9516 eV
-11.9516 eV = -11.9516 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619272
  • 260641
  • 419100

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)