material

Ca(MnP)2

ID:

mp-6953

DOI:

10.17188/1284817

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Calcium dimanganese phosphide

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
-0.682 eV

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

Energy Above Hull / Atom
0.068 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
4.16 g/cm3

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

Decomposes To
Ca14MnP11 + Mn2P + MnP
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 87.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 37.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.002 87.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.005 236.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 199.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.014 199.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.016 199.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.022 312.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.024 257.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.031 199.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.032 87.3
Ni (mp-23) <1 1 0> <1 1 1> 0.035 138.9
NaCl (mp-22862) <1 0 0> <1 0 1> 0.044 257.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.048 311.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.056 199.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.066 299.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.071 257.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.087 12.5
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.089 178.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.091 187.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.094 187.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.095 236.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.098 199.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.100 87.3
Ge (mp-32) <1 1 0> <0 0 1> 0.104 187.0
C (mp-48) <0 0 1> <0 0 1> 0.106 37.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.115 267.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.116 143.0
SiC (mp-11714) <1 1 1> <0 0 1> 0.117 274.3
C (mp-66) <1 1 1> <0 0 1> 0.118 87.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.122 162.1
Al (mp-134) <1 0 0> <1 0 1> 0.122 257.4
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.131 222.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.131 180.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.137 187.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.140 187.0
C (mp-48) <1 0 1> <0 0 1> 0.146 236.9
MgO (mp-1265) <1 1 0> <1 1 1> 0.147 277.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.150 311.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.150 187.0
BN (mp-984) <1 1 0> <0 0 1> 0.155 99.8
Mg (mp-153) <0 0 1> <0 0 1> 0.166 112.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.172 154.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.173 267.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.177 311.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.179 187.0
Te2W (mp-22693) <0 1 1> <1 1 1> 0.183 231.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.184 99.8
Al (mp-134) <1 1 0> <0 0 1> 0.189 187.0
AlN (mp-661) <0 0 1> <0 0 1> 0.191 112.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 70 42 -18 0 -0
70 152 42 18 -0 -0
42 42 169 0 0 -0
-18 18 0 59 -0 -0
0 -0 0 -0 59 -18
-0 -0 -0 -0 -18 41
Compliance Tensor Sij (10-12Pa-1)
9.5 -4.5 -1.2 4.2 0 0
-4.5 9.5 -1.2 -4.2 0 0
-1.2 -1.2 6.5 0 0 0
4.2 -4.2 0 19.4 0 0
0 0 0 0 19.4 8.4
0 0 0 0 8.4 28
Shear Modulus GV
53 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeCuS2 (mp-755288) 0.4111 0.120 4
SrLi3MnN3 (mp-570931) 0.6742 0.000 4
Li3CaMnN3 (mp-569112) 0.7142 0.000 4
K2Th(CuS2)2 (mp-555425) 0.5567 0.011 4
Li6Mn(FeO3)2 (mp-764386) 0.5099 0.038 4
U2N3 (mp-973) 0.3962 0.019 2
Th3N4 (mp-467) 0.3781 0.000 2
Ce2O3 (mp-2721) 0.3997 0.039 2
Pu2O3 (mp-21423) 0.3922 0.067 2
Th2N3 (mp-1940) 0.4004 0.118 2
Sr(MnAs)2 (mp-4343) 0.0856 0.092 3
Eu(MnAs)2 (mp-20128) 0.1679 0.057 3
Ca(BeAs)2 (mp-1018630) 0.1615 0.000 3
Sr(AlSi)2 (mp-6931) 0.1658 0.000 3
Ba(MgP)2 (mp-8278) 0.1609 0.000 3
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: P Ca_sv Mn_pv
Final Energy/Atom
-6.9125 eV
Corrected Energy
-34.5626 eV
-34.5626 eV = -34.5626 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49017
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium dimanganese 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)