material

Ba(CdP)2

ID:

mp-8279

DOI:

10.17188/1308010


Tags: Barium dicadmium phosphide

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
-0.587 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
5.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.684 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 51.7
Au (mp-81) <1 1 1> <0 0 1> 0.001 120.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 224.1
Si (mp-149) <1 1 1> <0 0 1> 0.001 51.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.016 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.017 69.0
MgO (mp-1265) <1 1 0> <1 1 1> 0.019 307.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.019 236.0
C (mp-48) <0 0 1> <0 0 1> 0.020 69.0
Ag (mp-124) <1 1 1> <0 0 1> 0.021 120.7
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.036 184.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.037 272.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.038 69.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.043 204.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.043 120.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.043 267.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.044 236.0
Au (mp-81) <1 0 0> <1 1 0> 0.045 295.0
Ag (mp-124) <1 0 0> <1 1 0> 0.045 295.0
Cu (mp-30) <1 0 0> <1 1 0> 0.045 118.0
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.046 184.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.051 272.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.053 267.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.054 258.6
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.058 184.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.059 295.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.061 272.5
GaAs (mp-2534) <1 0 0> <1 1 0> 0.079 295.0
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.079 267.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.080 272.5
BN (mp-984) <1 1 1> <1 1 0> 0.082 236.0
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.084 295.0
GaN (mp-804) <1 0 1> <0 0 1> 0.085 327.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.086 272.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.088 306.5
C (mp-66) <1 1 0> <1 0 0> 0.090 272.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.099 272.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.100 258.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.103 272.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.103 224.1
C (mp-48) <1 1 1> <1 0 1> 0.108 267.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.110 272.5
CaCO3 (mp-3953) <1 1 1> <1 0 1> 0.111 152.7
Cu (mp-30) <1 1 1> <0 0 1> 0.111 69.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.111 272.5
NaCl (mp-22862) <1 0 0> <1 1 0> 0.112 295.0
GaN (mp-804) <1 1 0> <1 0 0> 0.113 204.4
C (mp-66) <1 0 0> <1 0 0> 0.119 272.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.120 51.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 27 29 -4 -0 0
27 99 29 4 0 0
29 29 90 -0 0 0
-4 4 -0 30 0 0
-0 0 0 0 30 -4
0 0 0 0 -4 36
Compliance Tensor Sij (10-12Pa-1)
11.8 -2.5 -3 2.1 0 0
-2.5 11.8 -3 -2.1 0 0
-3 -3 13.1 0 0 0
2.1 -2.1 0 34.1 0 0
0 0 0 0 34.1 4.2
0 0 0 0 4.2 28.6
Shear Modulus GV
33 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.78 0.00 0.00
0.00 13.78 0.00
0.00 0.00 11.68
Dielectric Tensor εij (total)
22.47 -0.00 -0.00
-0.00 22.47 0.00
-0.00 0.00 28.73
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.08
Polycrystalline dielectric constant εpoly
(total)
24.56
Refractive Index n
3.62
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Cd Ba_sv
Final Energy/Atom
-3.5006 eV
Corrected Energy
-17.5030 eV
-17.5030 eV = -17.5030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.94 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.03 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.34 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.44 eV
derivative discontinuity
functional
GLLB-SC
0.40 eV

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ICSD IDs
  • 30915

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)