material

KMnP

ID:

mp-20422

DOI:

10.17188/1195547


Tags: Potassium manganese phosphide

Material Details

Final Magnetic Moment
1.712 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
-0.425 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
2.75 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-66) <1 0 0> <0 0 1> 0.000 115.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 58.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 58.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 71.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.001 126.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.004 198.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.007 39.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.017 14.4
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.017 211.3
KP(HO2)2 (mp-23959) <1 1 1> <1 0 0> 0.018 159.0
BN (mp-984) <0 0 1> <0 0 1> 0.019 115.1
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.019 281.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.019 71.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.019 273.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.019 100.7
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.024 211.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.025 119.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.025 278.2
BN (mp-984) <1 1 0> <1 1 0> 0.025 168.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.027 259.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.027 198.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.029 253.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.033 215.8
Ni (mp-23) <1 1 1> <1 0 0> 0.033 318.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.036 126.8
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.038 126.8
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.039 290.1
C (mp-66) <1 1 1> <1 0 1> 0.040 338.1
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.040 112.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.044 338.1
AlN (mp-661) <1 0 1> <1 0 0> 0.046 198.7
Mg (mp-153) <1 1 1> <0 0 1> 0.046 244.6
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.048 224.8
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.048 338.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.049 126.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.050 201.4
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.050 211.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.052 71.9
InAs (mp-20305) <1 1 1> <1 0 1> 0.052 338.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.053 159.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.059 112.4
NaCl (mp-22862) <1 0 0> <1 0 1> 0.060 126.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.061 224.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.061 126.8
InP (mp-20351) <1 0 0> <0 0 1> 0.063 71.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.064 159.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.064 281.0
LiF (mp-1138) <1 1 1> <1 0 1> 0.065 295.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.065 198.7
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.066 126.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 24 5 0 0 0
24 64 5 0 0 0
5 5 17 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
18.2 -6.5 -3.2 0 0 0
-6.5 18.2 -3.2 0 0 0
-3.2 -3.2 60.2 0 0 0
0 0 0 559.2 0 0
0 0 0 0 559.2 0
0 0 0 0 0 23.5
Shear Modulus GV
17 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
17.20
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMnP (mp-981536) 0.1825 0.000 3
KMnP (mp-863661) 0.0496 0.000 3
CsMnP (mp-1077378) 0.3140 0.106 3
RbMnP (mp-21413) 0.1723 0.000 3
RbMnAs (mp-20242) 0.2590 0.435 3
BaAlGeF (mp-1078453) 0.4233 0.000 4
BaZnAsF (mp-1079320) 0.4705 0.000 4
CaFeAsF (mp-1079859) 0.4704 0.167 4
CuBiSeO (mp-23116) 0.4367 0.000 4
SrFeAsF (mp-1078931) 0.4434 0.119 4
AgI (mp-567809) 0.5214 0.025 2
ZnSe (mp-569679) 0.4991 0.160 2
CoSe (mp-604908) 0.5460 0.013 2
FeS (mp-505531) 0.5812 0.000 2
TiSe (mp-13152) 0.5065 0.298 2
Nd5Fe5As5O4F (mp-698941) 0.6595 0.726 5
Ce8Fe8As8O7F (mp-705511) 0.6673 0.099 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6544 0.208 5
NaSr7Cu8(SF)8 (mp-603276) 0.5368 0.007 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6743 0.154 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Mn_pv P
Final Energy/Atom
-5.6537 eV
Corrected Energy
-33.9223 eV
-33.9223 eV = -33.9223 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41882
  • 89593
  • 89592
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User remarks:
  • Potassium manganese phosphide

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)