material

Ba(ZnP)2

ID:

mp-7426

DOI:

10.17188/1287964


Tags: Barium zinc phosphide (1/2/2)

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
-0.648 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
5.04 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.000 212.3
Al (mp-134) <1 0 0> <0 0 1> 0.001 16.3
Cu (mp-30) <1 0 0> <0 0 1> 0.001 65.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.002 81.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 130.6
AlN (mp-661) <1 0 1> <0 0 1> 0.007 196.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.013 16.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.021 228.5
TePb (mp-19717) <1 1 1> <1 0 1> 0.021 225.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.023 225.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.025 152.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.026 225.1
Te2W (mp-22693) <0 1 1> <1 1 1> 0.026 233.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.033 32.7
Ni (mp-23) <1 1 1> <0 0 1> 0.033 342.9
AlN (mp-661) <1 0 0> <1 0 1> 0.036 281.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 277.6
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.040 225.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.041 147.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.042 179.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.046 32.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.050 228.5
Ni (mp-23) <1 1 0> <0 0 1> 0.052 245.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.059 225.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.068 215.4
Al (mp-134) <1 1 1> <1 1 0> 0.069 228.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.070 261.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.076 32.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.087 310.3
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.089 225.1
CdTe (mp-406) <1 1 1> <1 0 1> 0.094 225.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.095 147.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.099 168.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.104 245.0
GaN (mp-804) <1 0 1> <1 0 0> 0.106 269.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.110 311.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.110 261.3
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.111 228.5
InSb (mp-20012) <1 1 1> <1 0 1> 0.111 225.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.114 323.1
Mg (mp-153) <1 0 1> <0 0 1> 0.114 375.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.115 310.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.120 212.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.123 261.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.124 212.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.126 326.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.126 326.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.131 228.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.136 326.6
Mg (mp-153) <0 0 1> <0 0 1> 0.138 326.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 18 28 0 0 0
18 129 28 0 0 0
28 28 95 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
8.4 -0.6 -2.3 0 0 0
-0.6 8.4 -2.3 0 0 0
-2.3 -2.3 11.9 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 39.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: P Zn Ba_sv
Final Energy/Atom
-3.7044 eV
Corrected Energy
-18.5221 eV
-18.5221 eV = -18.5221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12145

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)