material

SrGaCu2

ID:

mp-30580

DOI:

10.17188/1204968


Tags: Copper gallium strontium (2/1/1)

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
-0.256 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
5.57 g/cm3

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

Decomposes To
Stable
Band Gap
0.099 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 206.9
Si (mp-149) <1 1 1> <0 0 1> 0.001 206.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.012 143.2
Ni (mp-23) <1 1 1> <0 0 1> 0.012 63.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.013 222.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.016 302.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.017 206.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.018 206.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.020 302.4
C (mp-48) <0 0 1> <0 0 1> 0.022 15.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.023 274.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.025 302.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 270.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.028 302.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.037 127.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.039 302.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.042 206.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.057 318.3
GaN (mp-804) <1 0 0> <0 0 1> 0.060 334.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.065 111.4
AlN (mp-661) <1 1 0> <0 0 1> 0.068 191.0
AlN (mp-661) <0 0 1> <0 0 1> 0.068 111.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.072 302.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.078 254.6
C (mp-48) <1 0 1> <1 1 0> 0.081 118.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.085 302.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.086 237.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.086 118.7
C (mp-48) <1 1 1> <1 0 0> 0.094 68.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.099 237.4
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.103 254.6
Mg (mp-153) <1 0 0> <0 0 1> 0.104 334.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.112 254.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.112 175.1
GaN (mp-804) <1 0 1> <0 0 1> 0.113 270.5
Ag (mp-124) <1 1 1> <0 0 1> 0.123 206.9
Cu (mp-30) <1 1 1> <0 0 1> 0.123 206.9
Al (mp-134) <1 1 1> <0 0 1> 0.124 111.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.124 270.5
GaN (mp-804) <0 0 1> <0 0 1> 0.129 63.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.136 127.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.138 206.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.149 159.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.151 318.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.155 159.1
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.160 281.5
Ni (mp-23) <1 0 0> <0 0 1> 0.162 254.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.187 334.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.187 159.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.204 118.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 47 15 1 0 0
47 130 15 -1 -0 0
15 15 84 0 -0 0
1 -1 0 12 0 -0
0 -0 -0 0 12 1
0 0 0 -0 1 41
Compliance Tensor Sij (10-12Pa-1)
9 -3.1 -1 -1.3 0 0
-3.1 9 -1 1.3 0 0
-1 -1 12.2 0 0 0
-1.3 1.3 0 86.4 0 0
0 0 0 0 86.4 -2.5
0 0 0 0 -2.5 24.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
2.60
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ga_d Sr_sv
Final Energy/Atom
-3.4839 eV
Corrected Energy
-13.9354 eV
-13.9354 eV = -13.9354 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102938

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)