material

BaCuBi

ID:

mp-31145

DOI:

10.17188/1205459


Tags: Barium bismuth copper (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
Unknown
Formation Energy / Atom
-0.539 eV

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

Energy Above Hull / Atom
0.037 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
7.18 g/cm3

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

Decomposes To
Cu + Ba11Bi10 + Ba2Bi3
Band Gap
0.017 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
  • 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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 255.6
GaN (mp-804) <1 1 0> <1 0 1> 0.003 349.9
GaN (mp-804) <1 0 1> <1 0 0> 0.010 229.8
Mg (mp-153) <0 0 1> <0 0 1> 0.011 78.6
Al (mp-134) <1 1 1> <0 0 1> 0.013 255.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.015 314.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.018 177.0
AlN (mp-661) <0 0 1> <0 0 1> 0.018 59.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.020 229.8
BN (mp-984) <0 0 1> <0 0 1> 0.025 137.6
C (mp-66) <1 0 0> <1 0 0> 0.034 229.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.039 137.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.040 78.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 78.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.042 255.6
Ag (mp-124) <1 0 0> <0 0 1> 0.049 137.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.052 349.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.058 229.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.061 157.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.063 229.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.068 229.8
Mg (mp-153) <1 0 1> <1 0 0> 0.078 229.8
AlN (mp-661) <1 0 0> <1 0 1> 0.081 349.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.093 91.9
BN (mp-984) <1 0 0> <1 0 0> 0.095 229.8
Au (mp-81) <1 0 0> <0 0 1> 0.095 137.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.097 137.9
Au (mp-81) <1 1 0> <0 0 1> 0.115 98.3
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.117 349.9
Ag (mp-124) <1 1 0> <0 0 1> 0.120 98.3
Cu (mp-30) <1 1 0> <0 0 1> 0.122 294.9
Ge (mp-32) <1 1 0> <0 0 1> 0.122 235.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.124 59.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.127 177.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.134 59.0
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.138 164.0
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.140 249.9
C (mp-48) <1 1 1> <0 0 1> 0.141 235.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.142 275.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.146 255.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.147 19.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.150 235.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.157 249.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.160 275.7
Si (mp-149) <1 1 0> <1 0 1> 0.163 249.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.174 275.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.176 249.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.177 235.9
GaN (mp-804) <1 0 0> <0 0 1> 0.187 255.6
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.191 199.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 24 20 0 0 0
24 79 20 0 0 0
20 20 52 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.8 -3.4 -4.4 0 0 0
-3.4 14.8 -4.4 0 0 0
-4.4 -4.4 22.8 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 36.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ba_sv Bi
Final Energy/Atom
-3.8418 eV
Corrected Energy
-23.0505 eV
-23.0505 eV = -23.0505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106303

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)