material

MnP4

ID:

mp-487

DOI:

10.17188/1208453


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
Unknown
Formation Energy / Atom
-0.364 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
MnP4
Band Gap
0.435 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 1 0> 0.013 215.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.023 134.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.025 160.0
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.030 323.8
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.037 163.4
GaN (mp-804) <0 0 1> <0 1 -1> 0.044 160.4
C (mp-48) <1 1 1> <0 0 1> 0.046 238.0
WSe2 (mp-1821) <0 0 1> <0 1 -1> 0.049 96.3
MoSe2 (mp-1634) <0 0 1> <0 1 -1> 0.049 96.3
MoSe2 (mp-1634) <1 0 0> <0 1 -1> 0.059 256.7
SrTiO3 (mp-4651) <1 0 1> <0 1 -1> 0.067 160.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.071 327.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.075 327.3
Mg (mp-153) <1 0 0> <0 1 0> 0.078 134.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.084 187.5
LaF3 (mp-905) <0 0 1> <0 1 -1> 0.088 320.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.090 327.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.093 327.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.095 262.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.096 188.9
CdS (mp-672) <1 1 1> <0 0 1> 0.106 208.3
GaN (mp-804) <1 0 0> <0 1 0> 0.109 134.9
Al (mp-134) <1 0 0> <1 -1 0> 0.116 198.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.124 256.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.125 262.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.130 327.3
Si (mp-149) <1 1 1> <1 0 0> 0.133 256.0
WS2 (mp-224) <0 0 1> <0 1 -1> 0.133 160.4
MoS2 (mp-1434) <0 0 1> <0 1 -1> 0.134 160.4
CdWO4 (mp-19387) <0 1 0> <0 1 -1> 0.143 160.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.146 327.3
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.149 208.3
Ga2O3 (mp-886) <1 1 -1> <0 1 -1> 0.152 160.4
Cu (mp-30) <1 0 0> <0 1 1> 0.158 234.4
TeO2 (mp-2125) <1 1 0> <1 -1 0> 0.159 198.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.162 208.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.163 256.0
BaF2 (mp-1029) <1 0 0> <0 1 -1> 0.163 353.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.168 224.0
NdGaO3 (mp-3196) <1 0 1> <0 1 -1> 0.173 160.4
C (mp-48) <1 0 0> <1 -1 1> 0.175 156.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.179 267.8
C (mp-48) <0 0 1> <0 1 0> 0.198 188.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.203 128.0
KTaO3 (mp-3614) <1 0 0> <1 -1 0> 0.204 198.1
SiC (mp-8062) <1 1 0> <0 1 -1> 0.212 192.5
C (mp-66) <1 1 1> <0 1 -1> 0.212 224.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.215 262.2
Mg (mp-153) <0 0 1> <0 1 -1> 0.223 160.4
Ni (mp-23) <1 0 0> <1 0 -1> 0.224 98.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
291 49 88 18 -13 -10
49 290 42 -19 14 -13
88 42 315 -16 -19 -2
18 -19 -16 100 -11 3
-13 14 -19 -11 163 8
-10 -13 -2 3 8 89
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.6 -1.1 -1 0.1 0.3
-0.6 3.7 -0.3 0.7 -0.4 0.5
-1.1 -0.3 3.6 0.8 0.4 -0.2
-1 0.7 0.8 10.6 0.7 -0.4
0.1 -0.4 0.4 0.7 6.3 -0.6
0.3 0.5 -0.2 -0.4 -0.6 11.4
Shear Modulus GV
118 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.12 0.55 -0.15
0.55 19.64 0.20
-0.15 0.20 19.78
Dielectric Tensor εij (total)
23.93 0.94 -0.21
0.94 24.95 -0.13
-0.21 -0.13 26.27
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.51
Polycrystalline dielectric constant εpoly
(total)
25.05
Refractive Index n
4.42
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: P Mn_pv
Final Energy/Atom
-6.5205 eV
Corrected Energy
-65.2049 eV
-65.2049 eV = -65.2049 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100786
  • 23334

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)