material

Ca(AlGe)2
ID:

mp-3862
DOI:

10.17188/1207544

Tags: Calcium aluminium germanide (1/2/2)

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.391 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
3.62 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 409570 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 199.0
C (mp-66) <1 1 1> <0 0 1> 0.000 199.0
CdS (mp-672) <0 0 1> <0 0 1> 0.001 15.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 199.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.002 107.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 199.0
Mg (mp-153) <0 0 1> <0 0 1> 0.007 61.2
InP (mp-20351) <1 1 1> <0 0 1> 0.007 61.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.016 107.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 107.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.022 15.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.022 107.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.034 199.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 61.2
CdS (mp-672) <1 0 1> <0 0 1> 0.034 229.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 61.2
BN (mp-984) <1 0 1> <1 0 1> 0.035 101.5
CdS (mp-672) <1 0 0> <1 0 1> 0.041 203.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.043 301.7
GaSe (mp-1943) <1 1 1> <1 0 1> 0.046 236.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.046 338.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.048 321.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.049 229.6
AlN (mp-661) <1 1 1> <0 0 1> 0.053 229.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.054 199.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.054 45.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.055 271.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.057 229.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.060 290.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.062 199.0
Cu (mp-30) <1 0 0> <1 1 0> 0.062 52.3
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.063 52.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.068 209.0
GaN (mp-804) <1 0 0> <1 0 0> 0.069 150.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.072 181.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.072 181.0
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.075 209.0
Mg (mp-153) <1 1 0> <0 0 1> 0.076 229.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.085 199.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.086 203.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.087 261.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.089 229.6
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.093 261.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.097 199.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.100 209.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.104 290.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.104 261.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.114 261.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.117 261.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.119 261.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 38 26 -7 0 0
38 125 26 7 0 0
26 26 95 0 0 0
-7 7 0 35 0 0
0 0 0 0 35 -7
0 0 0 0 -7 44
Compliance Tensor Sij (10-12Pa-1)
9.2 -2.6 -1.8 2.2 0 0
-2.6 9.2 -1.8 -2.2 0 0
-1.8 -1.8 11.5 0 0 0
2.2 -2.2 0 29.5 0 0
0 0 0 0 29.5 4.5
0 0 0 0 4.5 23.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(MgSb)2 (mp-9566) 0.1239 0.000 3
Ca(AlSi)2 (mp-7704) 0.1015 0.000 3
Yb(AlGe)2 (mp-4041) 0.0819 0.000 3
Ca(ZnAs)2 (mp-9571) 0.0918 0.000 3
Yb(AlSi)2 (mp-10405) 0.1001 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7452 0.071 4
Li6Mn(FeO3)2 (mp-764386) 0.2752 0.040 4
Li8VO5F (mp-765837) 0.7500 0.049 4
LiFeCuS2 (mp-755288) 0.2536 0.124 4
Pu2O3 (mp-908430) 0.3347 0.073 2
Mg3As2 (mp-7891) 0.3241 0.018 2
Bi2O3 (mp-1017552) 0.2999 0.071 2
Pu2O3 (mp-21423) 0.2917 0.073 2
Ce2O3 (mp-2721) 0.3277 0.044 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: Ca_sv Al Ge_d
Final Energy/Atom
-4.1394 eV
Corrected Energy
-20.6970 eV
-20.6970 eV = -20.6970 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 412119
  • 409570
  • 606320
Submitted by
User remarks:
  • Calcium aluminium germanide (1/2/2)

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)