material

BaCuP

ID:

mp-16254

DOI:

10.17188/1191701


Tags: Barium copper phosphide (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
-0.729 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
5.41 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
  • 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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 108.0
C (mp-48) <1 0 0> <1 1 0> 0.002 134.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 108.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 200.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.006 108.0
InP (mp-20351) <1 1 1> <0 0 1> 0.008 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.009 61.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.011 200.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.016 293.1
CdS (mp-672) <1 1 1> <0 0 1> 0.016 262.3
CdS (mp-672) <0 0 1> <0 0 1> 0.023 15.4
C (mp-66) <1 1 1> <0 0 1> 0.024 200.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.031 185.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.031 308.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.032 200.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 200.6
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.035 276.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.036 272.5
Mg (mp-153) <1 1 0> <0 0 1> 0.037 231.4
Al (mp-134) <1 0 0> <1 1 1> 0.038 276.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 200.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.044 108.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.046 194.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.047 83.8
Mg (mp-153) <1 0 1> <0 0 1> 0.051 262.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.051 200.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.053 335.0
InP (mp-20351) <1 0 0> <0 0 1> 0.054 246.8
LaF3 (mp-905) <1 0 0> <1 1 0> 0.057 269.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.068 61.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.069 324.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.070 308.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.075 209.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.082 308.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.085 324.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.093 194.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.097 15.4
AlN (mp-661) <1 0 1> <0 0 1> 0.106 231.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.111 138.4
CdS (mp-672) <1 0 0> <1 0 0> 0.112 116.8
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> 0.115 125.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.117 293.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.119 202.3
Au (mp-81) <1 0 0> <0 0 1> 0.119 123.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.120 231.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.125 92.6
BN (mp-984) <0 0 1> <0 0 1> 0.126 138.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 27 36 0 0 0
27 111 36 0 0 0
36 36 96 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
10.4 -1.4 -3.4 0 0 0
-1.4 10.4 -3.4 0 0 0
-3.4 -3.4 12.9 0 0 0
0 0 0 28.4 0 0
0 0 0 0 28.4 0
0 0 0 0 0 23.7
Shear Modulus GV
37 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.07
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: P Cu_pv Ba_sv
Final Energy/Atom
-4.5395 eV
Corrected Energy
-27.2367 eV
-27.2367 eV = -27.2367 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52684

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)