material

MgCuP

ID:

mp-7352

DOI:

10.17188/1287786


Tags: High pressure experimental phase Magnesium copper(I) 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
-0.433 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
4.41 g/cm3

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

Decomposes To
Stable
Band Gap
0.018 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 ↑ ↓

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]
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.004 111.5
BN (mp-984) <1 1 0> <0 0 1> 0.006 100.3
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.008 111.5
BN (mp-984) <1 0 0> <0 0 1> 0.008 250.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.009 264.4
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.011 264.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.012 108.1
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.019 260.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.021 119.1
Ge (mp-32) <1 0 0> <1 0 1> 0.021 264.4
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.025 148.7
TiO2 (mp-390) <1 1 0> <0 1 1> 0.026 260.2
Si (mp-149) <1 0 0> <0 1 1> 0.027 148.7
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.035 238.3
GaN (mp-804) <1 1 1> <0 0 1> 0.037 275.8
AlN (mp-661) <1 0 1> <1 1 1> 0.043 178.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.051 264.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.054 325.9
SiC (mp-7631) <1 0 1> <1 1 1> 0.060 238.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.061 264.4
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.065 111.5
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.069 356.7
TiO2 (mp-390) <1 0 0> <0 1 1> 0.073 37.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.082 139.7
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.083 325.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.083 324.2
GaSe (mp-1943) <1 0 0> <0 1 0> 0.084 137.2
GaN (mp-804) <1 1 0> <0 0 1> 0.085 175.5
C (mp-48) <1 0 0> <1 0 1> 0.086 211.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.092 158.6
GaSe (mp-1943) <1 0 1> <0 1 0> 0.093 137.2
Al (mp-134) <1 0 0> <1 0 1> 0.094 264.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.094 356.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.099 139.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.110 211.5
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.114 297.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.118 225.6
GaN (mp-804) <0 0 1> <1 0 0> 0.124 186.2
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.127 105.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.128 186.2
C (mp-66) <1 0 0> <0 1 0> 0.129 219.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.132 274.4
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.132 264.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.133 274.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.134 100.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.135 175.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.137 75.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.140 162.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.147 232.8
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.148 137.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 55 41 0 0 0
55 166 70 0 0 0
41 70 171 0 0 0
0 0 0 49 0 0
0 0 0 0 31 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -0.8 0 0 0
-1.8 7.8 -2.8 0 0 0
-0.8 -2.8 7.2 0 0 0
0 0 0 20.5 0 0
0 0 0 0 32.3 0
0 0 0 0 0 18.9
Shear Modulus GV
50 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCa2InGe2 (mp-570850) 0.5286 0.000 4
Yb2LiInGe2 (mp-977355) 0.5550 0.000 4
KNa4SnSb3 (mp-6758) 0.5490 0.004 4
Sr2LiInGe2 (mp-571617) 0.5109 0.000 4
Yb3In3Ge2Au (mp-981207) 0.6285 0.000 4
ThSe2 (mp-7951) 0.3622 0.000 2
SrH2 (mp-23714) 0.3542 0.000 2
BaH2 (mp-23715) 0.3503 0.000 2
YbH2 (mp-864603) 0.3591 0.000 2
CaH2 (mp-23713) 0.3592 0.000 2
CeZnPt (mp-12504) 0.3124 0.000 3
HfCoAs (mp-9801) 0.2822 0.000 3
BaBrCl (mp-1012551) 0.2921 0.000 3
ScNiP (mp-10240) 0.2741 0.000 3
TiNiGe (mp-16356) 0.2909 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: Mg_pv P Cu_pv
Final Energy/Atom
-4.1357 eV
Corrected Energy
-49.6282 eV
-49.6282 eV = -49.6282 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8221
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium copper(I) 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)