material

Mg3P2

ID:

mp-8085

DOI:

10.17188/1282193


Tags: Magnesium 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
-0.487 eV

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

Energy Above Hull / Atom
0.187 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
2.05 g/cm3

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

Decomposes To
Mg3P2
Band Gap
1.106 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
Pn3m [224]
Hall
P 4n 2 3 1n
Point Group
m3m
Crystal System
cubic

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]
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 36.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 51.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 326.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 72.6
GaN (mp-804) <0 0 1> <1 1 1> 0.003 62.9
C (mp-66) <1 1 0> <1 1 0> 0.003 308.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 72.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.005 102.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 290.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 251.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.018 154.0
C (mp-48) <0 0 1> <1 1 1> 0.019 62.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.024 36.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.024 51.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.024 62.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.024 145.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 145.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.025 205.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.025 251.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.028 290.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.028 290.3
Cu (mp-30) <1 1 0> <1 1 0> 0.039 205.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.049 308.0
Ni (mp-23) <1 0 0> <1 1 0> 0.052 256.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.055 217.8
Al (mp-134) <1 0 0> <1 0 0> 0.061 145.2
Al (mp-134) <1 1 0> <1 1 0> 0.061 205.3
Al (mp-134) <1 1 1> <1 1 1> 0.061 251.5
Ag (mp-124) <1 0 0> <1 0 0> 0.087 290.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.088 154.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.093 254.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.097 314.3
Ni (mp-23) <1 1 0> <1 1 0> 0.142 51.3
Ni (mp-23) <1 1 1> <1 1 1> 0.142 62.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.152 326.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.176 254.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.187 290.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.216 362.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.221 154.0
C (mp-66) <1 0 0> <1 0 0> 0.231 326.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.232 314.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.233 290.3
InP (mp-20351) <1 0 0> <1 0 0> 0.238 36.3
InP (mp-20351) <1 1 0> <1 1 0> 0.239 51.3
InP (mp-20351) <1 1 1> <1 1 1> 0.239 62.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.259 181.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.263 188.6
C (mp-48) <1 1 0> <1 0 0> 0.267 326.6
Mg (mp-153) <1 0 0> <1 0 0> 0.271 181.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 32 32 0 0 0
32 108 32 0 0 0
32 32 108 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.4 -2.4 0 0 0
-2.4 10.7 -2.4 0 0 0
-2.4 -2.4 10.7 0 0 0
0 0 0 25.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 25.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mg_pv P
Final Energy/Atom
-3.6055 eV
Corrected Energy
-36.0546 eV
-36.0546 eV = -36.0546 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24489

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)