material

TlCdRh2

ID:

mp-866188

DOI:

10.17188/1311441


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
-0.045 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
12.41 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 296.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.007 296.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.007 296.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.008 296.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.008 222.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.019 299.4
BN (mp-984) <1 0 1> <1 1 1> 0.019 222.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.021 342.1
Cu (mp-30) <1 0 0> <1 0 0> 0.031 171.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.031 342.1
Cu (mp-30) <1 1 1> <1 1 1> 0.034 296.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 74.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.053 213.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.053 42.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.054 74.1
Al (mp-134) <1 0 0> <1 0 0> 0.055 213.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.057 60.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.059 74.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.065 302.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.067 171.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.072 241.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.073 296.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.074 302.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.077 241.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.086 181.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.088 222.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.111 241.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.111 342.1
Ag (mp-124) <1 0 0> <1 0 0> 0.114 85.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.115 42.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.118 222.2
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.119 222.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.121 213.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.124 302.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.127 213.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.149 181.4
C (mp-66) <1 1 0> <1 0 0> 0.156 342.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.167 299.4
AlN (mp-661) <0 0 1> <1 1 0> 0.182 302.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.186 213.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.188 342.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.190 342.1
GaN (mp-804) <0 0 1> <1 1 0> 0.192 181.4
C (mp-66) <1 0 0> <1 0 0> 0.202 213.8
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.234 148.2
Au (mp-81) <1 0 0> <1 0 0> 0.236 85.5
AlN (mp-661) <1 1 0> <1 1 0> 0.237 241.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.244 342.1
Al (mp-134) <1 1 0> <1 1 0> 0.256 181.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.261 181.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 119 119 0 0 0
119 177 119 0 0 0
119 119 177 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
12.1 -4.9 -4.9 0 0 0
-4.9 12.1 -4.9 0 0 0
-4.9 -4.9 12.1 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
Li3Tc (mp-976334) 0.0000 0.614 2
Yb3V (mp-979942) 0.0000 0.453 2
PrW3 (mp-975787) 0.0000 0.774 2
RbAl (mp-975530) 0.0000 0.658 2
Li3Ga (mp-976023) 0.0000 0.011 2
YSbPd2 (mp-865513) 0.0000 0.000 3
PuSnAu2 (mp-861599) 0.0000 0.000 3
Dy2IrRh (mp-864999) 0.0000 0.000 3
PmBiAu2 (mp-862879) 0.0000 0.000 3
Lu2ZnCu (mp-973662) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 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: Tl_d Cd Rh_pv
Final Energy/Atom
-4.5442 eV
Corrected Energy
-18.1766 eV
-18.1766 eV = -18.1766 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)