material

ZrCoP

ID:

mp-8418

DOI:

10.17188/1308092


Tags: Zirconium cobalt phosphide (1/1/1) High pressure experimental phase Zirconium(I) cobalt 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
FM
Formation Energy / Atom
-1.152 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
7.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.133 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.014 136.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.024 47.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.041 70.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 70.5
Mg (mp-153) <0 0 1> <0 0 1> 0.055 70.5
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.074 173.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.094 141.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.097 132.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.105 45.6
WS2 (mp-224) <1 1 1> <0 1 1> 0.106 319.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.110 352.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.112 305.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.112 227.8
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.115 136.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.127 263.7
GaP (mp-2490) <1 1 0> <1 1 1> 0.130 173.2
C (mp-48) <0 0 1> <0 0 1> 0.135 47.0
Al (mp-134) <1 1 0> <0 1 0> 0.146 185.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.149 305.5
Te2W (mp-22693) <1 1 1> <1 0 0> 0.155 227.8
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.164 106.4
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.164 288.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.165 256.3
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.169 106.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.182 211.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.183 305.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.195 185.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.201 164.5
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.209 239.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.214 182.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.214 182.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.215 256.3
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.217 173.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.217 185.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.218 305.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.233 318.9
LaF3 (mp-905) <1 0 0> <1 1 0> 0.242 52.7
AlN (mp-661) <1 1 0> <0 0 1> 0.245 164.5
C (mp-66) <1 1 1> <0 0 1> 0.250 305.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.257 288.7
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.261 106.4
BN (mp-984) <1 1 0> <0 0 1> 0.266 305.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.268 182.3
NaCl (mp-22862) <1 0 0> <1 0 1> 0.270 256.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.271 211.0
AlN (mp-661) <0 0 1> <1 0 0> 0.275 136.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.280 235.0
CdS (mp-672) <1 0 0> <0 1 0> 0.288 292.2
Al (mp-134) <1 0 0> <1 1 0> 0.290 211.0
WS2 (mp-224) <1 1 0> <0 1 1> 0.294 319.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 114 131 0 0 0
114 309 135 0 0 0
131 135 329 0 0 0
0 0 0 131 0 0
0 0 0 0 137 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -1.1 0 0 0
-0.9 4.1 -1.4 0 0 0
-1.1 -1.4 4 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.3 0
0 0 0 0 0 8.7
Shear Modulus GV
116 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.4514 0.000 4
LiCa2InGe2 (mp-570850) 0.4332 0.000 4
K3Na2SnBi3 (mp-568329) 0.4781 0.000 4
Yb2LiInGe2 (mp-977355) 0.4696 0.000 4
KNa4SnSb3 (mp-6758) 0.4026 0.004 4
ThSe2 (mp-7951) 0.4234 0.000 2
BaH2 (mp-23715) 0.4423 0.000 2
YbH2 (mp-864603) 0.4585 0.000 2
Yb2Au (mp-570901) 0.4181 0.001 2
US2 (mp-639) 0.4370 0.003 2
EuMgGe (mp-867152) 0.2324 0.000 3
SrMgGe (mp-15643) 0.1654 0.000 3
HoMnGe (mp-21378) 0.2489 0.079 3
SrMgSi (mp-15642) 0.2007 0.000 3
ZrFeP (mp-20892) 0.2175 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 Co Zr_sv
Final Energy/Atom
-8.1733 eV
Corrected Energy
-98.0801 eV
-98.0801 eV = -98.0801 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49726
  • 624675
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium(I) cobalt 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)