material

NaTl2Bi

ID:

mp-865145

DOI:

10.17188/1310436


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
NM
Formation Energy / Atom
-0.172 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
8.55 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]
Au (mp-81) <1 0 0> <1 0 0> 0.002 314.1
Mg (mp-153) <1 0 0> <1 0 0> 0.004 251.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.008 314.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 251.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.017 62.8
Ag (mp-124) <1 0 0> <1 0 0> 0.018 314.1
C (mp-48) <1 0 0> <1 0 0> 0.021 251.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 62.8
GaN (mp-804) <1 0 0> <1 0 0> 0.023 251.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 88.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.027 266.5
CdS (mp-672) <1 0 0> <1 0 0> 0.028 314.1
Ag (mp-124) <1 1 0> <1 1 0> 0.032 266.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.033 266.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.033 108.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.039 314.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.041 62.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.043 314.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.043 88.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 251.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.043 251.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.046 266.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.047 62.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.050 314.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.050 188.5
C (mp-48) <1 1 0> <1 1 0> 0.053 266.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.058 88.8
Si (mp-149) <1 1 1> <1 0 0> 0.059 314.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.061 314.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.062 314.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.064 188.5
Au (mp-81) <1 1 0> <1 1 0> 0.072 266.5
InP (mp-20351) <1 0 0> <1 0 0> 0.076 314.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.077 62.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.078 314.1
C (mp-66) <1 0 0> <1 0 0> 0.078 62.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.084 88.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.087 108.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.087 188.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.094 314.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.104 314.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.106 62.8
BN (mp-984) <1 0 1> <1 1 0> 0.107 177.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.109 314.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.113 251.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.116 314.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.127 62.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.130 88.8
BN (mp-984) <1 0 0> <1 1 0> 0.132 177.7
TiO2 (mp-390) <0 0 1> <1 1 1> 0.133 217.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 26 26 0 0 0
26 30 26 0 0 0
26 26 30 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
146.9 -67.3 -67.3 0 0 0
-67.3 146.9 -67.3 0 0 0
-67.3 -67.3 146.9 0 0 0
0 0 0 78.7 0 0
0 0 0 0 78.7 0
0 0 0 0 0 78.7
Shear Modulus GV
9 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
4.35
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TbYTl2 (mp-978975) 0.0000 0.001 3
Hf2MoRh (mp-865130) 0.0000 0.000 3
LuMgPd2 (mp-865253) 0.0000 0.000 3
Ti2ReRh (mp-865948) 0.0000 0.000 3
LuTaOs2 (mp-866127) 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
Yb3Tc (mp-979954) 0.0000 0.405 2
LiCu3 (mp-974058) 0.0000 0.021 2
Ni3H (mp-973895) 0.0000 0.545 2
EuCd3 (mp-864634) 0.0000 0.000 2
Li3Cd (mp-867343) 0.0000 0.002 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: Na_pv Tl_d Bi
Final Energy/Atom
-2.6583 eV
Corrected Energy
-10.6333 eV
-10.6333 eV = -10.6333 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)