material

MnP4

ID:

mp-755453

DOI:

10.17188/1290015


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.325 eV

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

Energy Above Hull / Atom
0.040 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
3.95 g/cm3

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

Decomposes To
MnP4
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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.007 326.0
Cu (mp-30) <1 1 1> <0 0 1> 0.008 271.7
WS2 (mp-224) <0 0 1> <0 1 0> 0.036 283.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.036 283.6
C (mp-48) <0 0 1> <0 1 0> 0.062 283.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.069 217.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.075 226.9
Mg (mp-153) <0 0 1> <0 1 0> 0.079 283.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.089 271.7
SiC (mp-7631) <1 0 1> <0 1 1> 0.123 235.6
GaN (mp-804) <0 0 1> <0 1 0> 0.126 283.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.149 340.3
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.160 132.0
AlN (mp-661) <1 0 1> <1 1 1> 0.163 143.7
SiC (mp-11714) <0 0 1> <1 0 1> 0.170 132.0
SiC (mp-7631) <0 0 1> <1 0 1> 0.175 132.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.177 217.3
Mg (mp-153) <1 1 0> <1 0 0> 0.179 117.6
SiC (mp-8062) <1 1 1> <1 0 1> 0.186 132.0
GaN (mp-804) <1 1 0> <1 0 0> 0.195 117.6
C (mp-48) <1 0 1> <1 1 0> 0.198 261.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.215 226.9
CdS (mp-672) <0 0 1> <0 1 0> 0.241 170.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.247 163.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.261 163.0
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.262 78.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.263 261.1
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.280 226.9
C (mp-66) <1 1 0> <0 0 1> 0.283 54.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.287 226.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.320 226.9
MgO (mp-1265) <1 1 1> <1 0 -1> 0.353 127.0
BN (mp-984) <0 0 1> <1 0 0> 0.360 235.1
Ni (mp-23) <1 1 0> <1 1 -1> 0.365 139.1
Au (mp-81) <1 0 0> <1 0 1> 0.366 264.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.384 170.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.385 235.1
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.403 264.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.416 226.9
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.430 226.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.432 217.3
WS2 (mp-224) <1 0 1> <0 1 0> 0.438 283.6
CdWO4 (mp-19387) <1 0 0> <1 0 -1> 0.442 127.0
Ag (mp-124) <1 1 0> <0 0 1> 0.442 217.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.443 163.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.451 217.3
C (mp-66) <1 1 1> <0 0 1> 0.456 271.7
BN (mp-984) <1 0 1> <0 0 1> 0.459 163.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.460 217.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.500 271.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 34 45 0 29 0
34 276 89 0 -11 0
45 89 299 0 9 0
0 0 0 153 0 1
29 -11 9 0 82 0
0 0 0 1 0 32
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.4 -0.4 0 -1.4 0
-0.4 4.1 -1.2 0 0.8 0
-0.4 -1.2 3.8 0 -0.4 0
0 0 0 6.5 0 -0.2
-1.4 0.8 -0.4 0 12.9 0
0 0 0 -0.2 0 30.8
Shear Modulus GV
99 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
1.80
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mn_pv P
Final Energy/Atom
-6.4812 eV
Corrected Energy
-129.6240 eV
-129.6240 eV = -129.6240 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)