material

Ca2MgTl

ID:

mp-861645

DOI:

10.17188/1309243


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
-0.276 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
4.31 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 60.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 86.2
Mg (mp-153) <0 0 1> <1 1 1> 0.001 105.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 105.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 105.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 304.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 258.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.004 60.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 304.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 60.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.008 86.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.014 172.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.015 258.6
C (mp-48) <1 0 0> <1 1 0> 0.016 172.4
Ni (mp-23) <1 0 0> <1 0 0> 0.023 60.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.025 243.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.026 105.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 243.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.026 304.7
BN (mp-984) <0 0 1> <1 0 0> 0.027 304.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.029 304.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.043 258.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.045 86.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 304.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.046 105.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.046 60.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.057 86.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 304.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.060 304.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.061 105.6
C (mp-48) <1 1 0> <1 0 0> 0.066 304.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.071 182.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.073 304.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.076 60.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.081 304.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.084 243.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.085 182.8
Si (mp-149) <1 0 0> <1 0 0> 0.088 60.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.092 60.9
Ge (mp-32) <1 0 0> <1 0 0> 0.093 304.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.097 182.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.100 258.6
Al (mp-134) <1 1 0> <1 1 0> 0.109 258.6
Si (mp-149) <1 1 0> <1 1 0> 0.109 86.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.113 304.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.114 86.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.115 243.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.119 60.9
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.123 86.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.127 304.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 23 23 0 0 0
23 32 23 0 0 0
23 23 32 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
74.8 -31 -31 0 0 0
-31 74.8 -31 0 0 0
-31 -31 74.8 0 0 0
0 0 0 32.4 0 0
0 0 0 0 32.4 0
0 0 0 0 0 32.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
5.63
Poisson's Ratio
0.26

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
AlVFeCo (mp-1008530) 0.0000 0.027 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
Yb3U (mp-1005850) 0.0000 0.653 2
AcAg (mp-866199) 0.0000 0.000 2
NaTm3 (mp-976863) 0.0000 0.325 2
ScTc3 (mp-867262) 0.0000 0.000 2
Sb3Mo (mp-973203) 0.0000 0.613 2
Ta2TcMo (mp-977363) 0.0000 0.000 3
YbLuPd2 (mp-981314) 0.0000 0.008 3
TiMnRh2 (mp-865523) 0.0000 0.000 3
CaSmRh2 (mp-866280) 0.0000 0.000 3
YbPrRh2 (mp-980069) 0.0000 0.011 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 Tl_d
Final Energy/Atom
-2.2797 eV
Corrected Energy
-9.1187 eV
-9.1187 eV = -9.1187 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)