material

MnP4

ID:

mp-569522

DOI:

10.17188/1275139


Tags: Manganese phosphide (1/4)

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
Non-magnetic
Formation Energy / Atom
-0.365 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
4.06 g/cm3

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

Decomposes To
Stable
Band Gap
0.480 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

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]
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.033 215.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.059 296.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.063 134.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.066 215.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.070 249.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.079 188.9
Mg (mp-153) <1 0 0> <0 0 1> 0.090 134.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.091 296.8
AlN (mp-661) <1 0 1> <1 -1 -1> 0.104 195.6
GaN (mp-804) <1 0 0> <0 0 1> 0.117 134.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.147 287.1
GaN (mp-804) <1 1 0> <1 -1 1> 0.152 202.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.258 188.9
Mg (mp-153) <0 0 1> <0 0 1> 0.265 242.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.267 188.9
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.274 287.1
Mg (mp-153) <1 1 0> <1 -1 1> 0.279 202.7
AlN (mp-661) <0 0 1> <1 1 -1> 0.280 152.0
C (mp-48) <0 0 1> <0 0 1> 0.291 188.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.295 188.9
C (mp-66) <1 0 0> <0 1 0> 0.306 166.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.315 242.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.318 296.8
C (mp-66) <1 1 1> <0 0 1> 0.318 242.8
TiO2 (mp-2657) <1 1 1> <1 -1 -1> 0.322 293.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.337 134.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.344 350.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.349 269.8
CdWO4 (mp-19387) <1 1 0> <1 0 -1> 0.358 290.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.358 95.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.361 296.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.364 269.8
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.365 215.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.369 287.1
C (mp-66) <1 1 0> <0 0 1> 0.383 54.0
MgF2 (mp-1249) <1 0 1> <1 -1 0> 0.403 287.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.406 161.9
CdS (mp-672) <0 0 1> <0 1 -1> 0.419 260.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.433 242.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 -1> 0.439 260.3
BN (mp-984) <1 0 1> <0 0 1> 0.441 80.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.445 95.7
LiF (mp-1138) <1 0 0> <1 -1 0> 0.456 287.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.458 95.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.460 350.8
Ge (mp-32) <1 1 0> <1 0 0> 0.469 95.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.490 161.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.528 215.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.548 107.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.569 95.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
293 42 40 3 -17 1
42 291 89 -2 16 3
40 89 316 -2 -15 4
3 -2 -2 161 3 9
-17 16 -15 3 100 -0
1 3 4 9 -0 88
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.5 -0.3 -0.1 0.7 0
-0.5 3.9 -1.1 0.1 -0.9 -0.1
-0.3 -1.1 3.5 0 0.7 -0.1
-0.1 0.1 0 6.2 -0.2 -0.7
0.7 -0.9 0.7 -0.2 10.3 0.1
0 -0.1 -0.1 -0.7 0.1 11.5
Shear Modulus GV
119 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Mn_pv P
Final Energy/Atom
-6.5208 eV
Corrected Energy
-195.6249 eV
-195.6249 eV = -195.6249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16416

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)