material

BaCuSb

ID:

mp-11700

DOI:

10.17188/1188294


Tags: High pressure experimental phase Copper barium antimonide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.695 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
6.02 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 222.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 167.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 167.2
Mg (mp-153) <0 0 1> <0 0 1> 0.003 167.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.006 230.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 74.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 74.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 92.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 74.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.017 230.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.017 96.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.021 230.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.021 241.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.023 297.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.023 297.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.027 55.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.027 310.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.033 130.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.039 222.9
Al (mp-134) <1 0 0> <0 0 1> 0.041 130.0
SiC (mp-11714) <1 0 0> <1 1 1> 0.050 158.3
SiC (mp-7631) <1 0 0> <1 1 1> 0.051 237.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.055 352.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.055 266.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.059 222.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.065 177.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.066 222.1
CdS (mp-672) <1 1 1> <0 0 1> 0.068 260.0
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.086 337.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.098 240.7
BN (mp-984) <1 0 0> <1 0 1> 0.103 96.3
C (mp-48) <0 0 1> <0 0 1> 0.103 130.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.104 307.7
BN (mp-984) <0 0 1> <0 0 1> 0.104 167.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.105 167.2
AlN (mp-661) <1 1 1> <1 0 1> 0.106 337.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.124 230.8
Ni (mp-23) <1 1 0> <0 0 1> 0.129 278.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.146 130.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.148 307.7
Al (mp-134) <1 1 0> <0 0 1> 0.148 92.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.151 278.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.151 337.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.152 222.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.161 222.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.161 230.8
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.168 316.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.168 297.2
Ag (mp-124) <1 1 0> <1 0 0> 0.174 266.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.175 352.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 25 26 0 0 -0
25 93 26 0 0 -0
26 26 67 0 0 -0
0 0 0 27 -0 0
0 0 0 -0 27 0
-0 -0 -0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
12.6 -2.3 -4 0 0 0
-2.3 12.6 -4 0 0 0
-4 -4 18.1 0 0 0
0 0 0 37.1 0 0
0 0 0 0 37.1 0
0 0 0 0 0 29.7
Shear Modulus GV
29 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaAlSi (mp-3173) 0.0244 0.003 3
EuPPt (mp-672290) 0.0113 0.000 3
BaPAu (mp-985439) 0.0292 0.000 3
EuZnGe (mp-1009504) 0.0156 0.025 3
SrCuP (mp-16321) 0.0163 0.000 3
CrB2 (mp-374) 0.0386 0.070 2
CaSi2 (mp-12892) 0.0108 0.082 2
EuGa2 (mp-21168) 0.0040 0.029 2
LaGa2 (mp-19839) 0.0245 0.000 2
EuSi2 (mp-19862) 0.0049 0.065 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: Cu_pv Sb Ba_sv
Final Energy/Atom
-4.0784 eV
Corrected Energy
-24.4706 eV
-24.4706 eV = -24.4706 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57020
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper barium antimonide (1/1/1)

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)