material

CaMgHg2

ID:

mp-867144

DOI:

10.17188/1311791


Material Details

Final Magnetic Moment
0.002 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
-0.415 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
7.94 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

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]
Ni (mp-23) <1 1 1> <1 1 1> 0.000 277.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 266.6
InP (mp-20351) <1 1 0> <1 1 0> 0.001 150.8
GaN (mp-804) <0 0 1> <1 1 1> 0.002 277.1
Ge (mp-32) <1 0 0> <1 0 0> 0.004 266.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.011 106.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.011 150.8
Al (mp-134) <1 0 0> <1 0 0> 0.011 213.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.016 226.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 266.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.022 150.8
CdS (mp-672) <1 1 0> <1 1 0> 0.027 150.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.027 266.6
Si (mp-149) <1 0 0> <1 0 0> 0.030 266.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.032 213.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.035 277.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.036 92.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.038 213.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.038 266.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.041 301.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.043 53.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.047 266.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.051 301.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.055 226.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.058 226.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.059 277.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.061 226.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.065 150.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.069 106.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.083 266.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.087 213.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.088 226.3
GaN (mp-804) <1 0 0> <1 0 0> 0.091 266.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.099 226.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.099 226.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.105 92.4
AlN (mp-661) <1 1 1> <1 1 0> 0.107 226.3
C (mp-66) <1 0 0> <1 0 0> 0.112 213.3
C (mp-66) <1 1 0> <1 1 0> 0.116 301.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.120 266.6
Cu (mp-30) <1 0 0> <1 0 0> 0.121 53.3
Cu (mp-30) <1 1 0> <1 1 0> 0.125 75.4
Cu (mp-30) <1 1 1> <1 1 1> 0.127 92.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.128 75.4
Ni (mp-23) <1 1 0> <1 1 0> 0.128 301.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.129 92.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.132 160.0
Mg (mp-153) <1 0 0> <1 0 0> 0.133 266.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.137 53.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.142 226.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 32 32 0 0 0
32 56 32 0 0 0
32 32 56 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
31 -11.3 -11.3 0 0 0
-11.3 31 -11.3 0 0 0
-11.3 -11.3 31 0 0 0
0 0 0 53.5 0 0
0 0 0 0 53.5 0
0 0 0 0 0 53.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
RbBa3 (mp-975397) 0.0000 0.139 2
Li3Ag (mp-865875) 0.0000 0.003 2
ScZn3 (mp-973143) 0.0000 0.017 2
Rb3Sm (mp-974816) 0.0000 0.620 2
Yb3Ru (mp-979937) 0.0000 0.105 2
Dy2MgIn (mp-865007) 0.0000 0.000 3
Sc2TcCu (mp-862376) 0.0000 0.000 3
ThSnAu2 (mp-866174) 0.0000 0.000 3
V2MoRu (mp-972204) 0.0000 0.000 3
TmCdPt2 (mp-865202) 0.0000 0.004 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Ca_sv Mg_pv Hg
Final Energy/Atom
-1.4733 eV
Corrected Energy
-5.8933 eV
-5.8933 eV = -5.8933 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)