material

Ca3(AlSi)2

ID:

mp-9577

DOI:

10.17188/1313347


Tags: Calcium aluminium silicide (3/2/2)

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
-0.432 eV

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

Energy Above Hull / Atom
0.018 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
2.23 g/cm3

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

Decomposes To
CaSi + CaAl2
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
Immm [71]
Hall
-I 2 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]
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.013 296.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.056 314.9
GaSe (mp-1943) <1 0 1> <0 0 1> 0.059 277.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.064 222.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.072 314.9
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.073 277.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.076 185.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.079 203.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.082 172.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.086 296.4
Ge (mp-32) <1 1 0> <0 0 1> 0.087 333.4
C (mp-48) <1 0 1> <0 0 1> 0.096 222.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.108 333.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.113 240.8
InAs (mp-20305) <1 0 0> <1 1 0> 0.121 113.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.121 148.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.132 296.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.133 148.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.134 113.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.136 277.8
BN (mp-984) <0 0 1> <0 0 1> 0.136 222.3
Al (mp-134) <1 1 0> <0 0 1> 0.142 92.6
GaN (mp-804) <0 0 1> <0 0 1> 0.143 314.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.145 333.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.158 129.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.165 296.4
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.168 312.2
C (mp-66) <1 0 0> <0 0 1> 0.175 277.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.178 92.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.179 252.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.188 222.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.189 314.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.190 333.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.191 168.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.194 226.4
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.204 312.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.213 92.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.216 351.9
BN (mp-984) <1 0 0> <0 0 1> 0.222 296.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.228 185.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.229 185.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.231 296.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.237 148.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.246 277.8
GaN (mp-804) <1 1 1> <0 0 1> 0.256 92.6
Al (mp-134) <1 0 0> <0 0 1> 0.262 129.7
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.264 303.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.267 129.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.267 148.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.269 296.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 24 21 -0 -0 0
24 112 27 -0 -0 0
21 27 129 -0 -0 0
-0 -0 -0 36 0 -0
-0 -0 -0 0 36 -0
0 0 0 -0 -0 27
Compliance Tensor Sij (10-12Pa-1)
14.9 -2.8 -1.9 0 0 0
-2.8 9.9 -1.6 0 0 0
-1.9 -1.6 8.4 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.7 0
0 0 0 0 0 36.8
Shear Modulus GV
36 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Al Si Ca_sv
Final Energy/Atom
-3.9098 eV
Corrected Energy
-27.3688 eV
-27.3688 eV = -27.3688 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100126

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)