material

ZrMnP

ID:

mp-20147

DOI:

10.17188/1195290


Tags: Manganese zirconium phosphide (1/1/1)

Material Details

Final Magnetic Moment
7.947 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
-1.039 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
6.65 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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) <1 0 0> <0 0 1> 0.003 70.5
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.043 108.3
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.044 246.9
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.046 301.7
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.101 108.3
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.130 108.3
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.153 162.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.154 194.5
AlN (mp-661) <1 1 0> <0 1 1> 0.160 108.3
Al (mp-134) <1 0 0> <1 1 0> 0.169 279.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.190 194.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.203 70.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.203 70.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.212 194.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.215 145.9
Mg (mp-153) <0 0 1> <0 0 1> 0.217 70.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.218 187.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.219 194.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.222 279.1
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.224 302.8
Ag (mp-124) <1 0 0> <1 1 0> 0.229 223.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.229 356.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.238 117.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.250 340.4
GaTe (mp-542812) <0 0 1> <1 1 1> 0.261 302.8
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.276 55.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.281 97.2
InP (mp-20351) <1 1 0> <1 1 1> 0.295 302.8
C (mp-48) <0 0 1> <0 0 1> 0.296 47.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.313 187.9
Al (mp-134) <1 1 1> <1 0 0> 0.332 194.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.342 211.4
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.348 108.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.348 234.9
Au (mp-81) <1 0 0> <1 1 0> 0.349 223.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.349 305.4
GaN (mp-804) <1 1 1> <0 1 1> 0.370 180.6
PbS (mp-21276) <1 1 0> <1 1 1> 0.376 302.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.382 246.9
Cu (mp-30) <1 1 0> <0 1 0> 0.384 54.9
GaN (mp-804) <1 0 1> <1 1 1> 0.409 302.8
C (mp-48) <1 1 0> <0 1 0> 0.410 301.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.411 145.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.413 141.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.423 234.9
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.426 108.3
AlN (mp-661) <1 0 1> <1 1 1> 0.432 181.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.442 47.0
AlN (mp-661) <1 0 0> <0 1 0> 0.457 246.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.467 305.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 90 137 0 0 0
90 292 114 0 0 0
137 114 288 0 0 0
0 0 0 128 0 0
0 0 0 0 149 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.6 -1.7 0 0 0
-0.6 4.1 -1.4 0 0 0
-1.7 -1.4 4.8 0 0 0
0 0 0 7.8 0 0
0 0 0 0 6.7 0
0 0 0 0 0 9.5
Shear Modulus GV
113 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P Mn_pv Zr_sv
Final Energy/Atom
-8.7433 eV
Corrected Energy
-104.9199 eV
-104.9199 eV = -104.9199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76095

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)