material

MnP4

ID:

mp-571193

DOI:

10.17188/1276133


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
-0.363 eV

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

Energy Above Hull / Atom
0.002 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
4.08 g/cm3

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

Decomposes To
MnP4
Band Gap
0.560 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%)

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]
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.001 214.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.018 111.0
Cu (mp-30) <1 1 0> <1 0 0> 0.033 111.0
Au (mp-81) <1 1 0> <1 0 0> 0.038 222.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.058 268.1
C (mp-66) <1 1 1> <0 0 1> 0.106 268.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.121 160.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.126 268.1
Cu (mp-30) <1 1 1> <0 0 1> 0.195 268.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.235 214.5
C (mp-66) <1 0 0> <1 0 1> 0.251 127.1
Te2W (mp-22693) <0 0 1> <0 0 1> 0.263 268.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.307 321.7
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.334 254.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.344 127.1
AlN (mp-661) <1 0 0> <1 0 0> 0.362 111.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.364 160.8
AlN (mp-661) <1 1 0> <1 0 0> 0.411 111.0
BN (mp-984) <1 0 1> <0 0 1> 0.412 160.8
Au (mp-81) <1 1 1> <0 0 1> 0.413 214.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.446 111.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.450 160.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.457 321.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.466 214.5
C (mp-66) <1 1 0> <0 0 1> 0.469 53.6
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.489 254.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.498 268.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.513 268.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.534 268.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.536 107.2
Ag (mp-124) <1 1 1> <0 0 1> 0.572 214.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.584 107.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.624 214.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.631 214.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.641 214.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.702 160.8
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.726 254.2
CdS (mp-672) <1 0 0> <0 0 1> 0.730 321.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.799 214.5
BN (mp-984) <1 0 0> <0 0 1> 0.872 268.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.932 53.6
Ni (mp-23) <1 1 0> <0 0 1> 0.991 53.6
Ag (mp-124) <1 1 0> <0 0 1> 1.018 214.5
YVO4 (mp-19133) <1 1 0> <0 0 1> 1.020 268.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 1.023 111.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 1.044 127.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 1.058 321.7
SiC (mp-11714) <1 0 0> <0 0 1> 1.069 214.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 1.071 160.8
GaN (mp-804) <1 0 0> <0 0 1> 1.074 214.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 35 43 0 -16 0
35 319 91 0 -2 0
43 91 287 0 -13 0
0 0 0 160 0 -11
-16 -2 -13 0 89 0
0 0 0 -11 0 99
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.3 -0.4 0 0.6 0
-0.3 3.5 -1.1 0 -0.1 0
-0.4 -1.1 3.9 0 0.5 0
0 0 0 6.3 0 0.7
0.6 -0.1 0.5 0 11.4 0
0 0 0 0.7 0 10.2
Shear Modulus GV
118 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Mn_pv P
Final Energy/Atom
-6.5193 eV
Corrected Energy
-260.7727 eV
-260.7727 eV = -260.7727 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1829

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)