material

PmCdAu2

ID:

mp-862891

DOI:

10.17188/1309706


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
-0.653 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
12.02 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 252.9
GaAs (mp-2534) <1 1 0> <1 1 0> 143.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 202.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 214.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 262.9
KCl (mp-23193) <1 0 0> <1 0 0> 202.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 252.9
InAs (mp-20305) <1 0 0> <1 0 0> 202.3
InAs (mp-20305) <1 1 0> <1 1 0> 214.6
InAs (mp-20305) <1 1 1> <1 1 1> 262.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 252.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 143.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 286.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 252.9
CdS (mp-672) <0 0 1> <1 0 0> 151.8
CdS (mp-672) <1 1 0> <1 1 0> 143.1
LiF (mp-1138) <1 1 1> <1 1 1> 87.6
Te2W (mp-22693) <0 0 1> <1 1 0> 286.2
Te2W (mp-22693) <0 1 0> <1 1 0> 214.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 202.3
YVO4 (mp-19133) <1 1 1> <1 0 0> 252.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 214.6
Ag (mp-124) <1 1 0> <1 1 0> 71.5
Ag (mp-124) <1 1 1> <1 1 1> 87.6
GaSe (mp-1943) <0 0 1> <1 1 1> 87.6
BN (mp-984) <0 0 1> <1 1 1> 87.6
BN (mp-984) <1 0 0> <1 0 0> 151.8
BN (mp-984) <1 1 0> <1 1 1> 262.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 151.8
Al (mp-134) <1 1 1> <1 0 0> 252.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 252.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 252.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 286.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 214.6
MgO (mp-1265) <1 1 0> <1 1 0> 286.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 202.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 286.2
C (mp-66) <1 0 0> <1 0 0> 50.6
C (mp-66) <1 1 0> <1 1 0> 71.5
C (mp-66) <1 1 1> <1 1 1> 87.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 286.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 252.9
Mg (mp-153) <0 0 1> <1 0 0> 303.5
Mg (mp-153) <1 1 1> <1 0 0> 252.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 151.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 151.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 214.6
LaF3 (mp-905) <1 0 0> <1 1 0> 214.6
PbS (mp-21276) <1 1 0> <1 1 0> 214.6
PbS (mp-21276) <1 1 1> <1 1 1> 262.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 77 77 0 0 0
77 85 77 0 0 0
77 77 85 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 -6
Compliance Tensor Sij (10-12Pa-1)
85.6 -40.7 -40.7 0 0 0
-40.7 85.6 -40.7 0 0 0
-40.7 -40.7 85.6 0 0 0
0 0 0 -169.2 0 0
0 0 0 0 -169.2 0
0 0 0 0 0 -169.2
Shear Modulus GV
-2 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
-2101 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
-1051 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-5.00
Poisson's Ratio
-1.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnPt2 (mp-861658) 0.0000 0.000 3
ScTaOs2 (mp-862699) 0.0000 0.000 3
TiZnIr2 (mp-865048) 0.0000 0.000 3
Pm2CuSi (mp-865547) 0.0000 0.000 3
ErTaOs2 (mp-866299) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SbPd3 (mp-973402) 0.0000 0.057 2
Si3H (mp-978497) 0.0000 0.613 2
Na3Co (mp-1006112) 0.0000 0.659 2
VFe3 (mp-866134) 0.0000 0.000 2
CuN (mvc-15374) 0.0000 1.202 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
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: Pm_3 Cd Au
Final Energy/Atom
-3.7054 eV
Corrected Energy
-14.8216 eV
-14.8216 eV = -14.8216 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)