material

MgCdAu2
ID:

mp-865150
DOI:

10.17188/1310441

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.395 eV

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

Energy Above Hull / Atom
0.007 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
11.65 g/cm3

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

Decomposes To
MgCdAu2
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
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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 180.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 191.2
Ag (mp-124) <1 0 0> <1 0 0> 0.001 225.3
Au (mp-81) <1 0 0> <1 0 0> 0.008 225.3
BN (mp-984) <0 0 1> <1 1 1> 0.009 234.2
Al (mp-134) <1 1 0> <1 1 0> 0.012 254.9
Si (mp-149) <1 1 0> <1 1 0> 0.012 127.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.013 90.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 127.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.029 234.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.030 127.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.034 225.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.039 225.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.042 254.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.044 225.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.048 127.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.054 191.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.054 191.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.073 234.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.075 315.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.078 225.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.078 180.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.081 318.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.081 318.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.089 191.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.092 318.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.094 127.5
Cu (mp-30) <1 0 0> <1 0 0> 0.094 225.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.103 191.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.107 156.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.109 254.9
AlN (mp-661) <1 0 1> <1 1 0> 0.111 318.7
Mg (mp-153) <0 0 1> <1 1 0> 0.117 318.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.120 318.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.123 225.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.127 315.5
InP (mp-20351) <1 0 0> <1 0 0> 0.133 180.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.134 315.5
GaN (mp-804) <0 0 1> <1 1 0> 0.137 318.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.137 225.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.151 318.7
Ni (mp-23) <1 0 0> <1 0 0> 0.152 225.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.159 312.2
GaN (mp-804) <1 0 0> <1 1 0> 0.173 254.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.175 318.7
Ge (mp-32) <1 1 0> <1 1 0> 0.176 191.2
Ge (mp-32) <1 1 1> <1 1 1> 0.181 234.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.184 315.5
Mg (mp-153) <1 0 0> <1 1 0> 0.191 254.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.196 318.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
99 81 81 0 0 0
81 99 81 0 0 0
81 81 99 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
38.2 -17.2 -17.2 0 0 0
-17.2 38.2 -17.2 0 0 0
-17.2 -17.2 38.2 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 23.6
Shear Modulus GV
29 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
3.50
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbDyPd2 (mp-980384) 0.0000 0.000 3
Sc2ZnTc (mp-862264) 0.0000 0.000 3
ThGaAu2 (mp-862875) 0.0000 0.017 3
YbPmPd2 (mp-865906) 0.0000 0.000 3
Sm2ZnRu (mp-867921) 0.0000 0.023 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Hg (mp-983388) 0.0000 0.063 2
SbPt3 (mp-973353) 0.0000 0.123 2
ScZn3 (mp-973143) 0.0000 0.018 2
Yb3Os (mp-980006) 0.0000 0.236 2
SmCd3 (mp-867158) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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: Mg_pv Cd Au
Final Energy/Atom
-2.6623 eV
Corrected Energy
-10.6491 eV
-10.6491 eV = -10.6491 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)