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
Non-magnetic
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)
147 -67.4 -67.4 0 0 0
-67.4 147 -67.4 0 0 0
-67.4 -67.4 147 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
4.36
Poisson's Ratio
0.39

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
Ga3Au (mp-983412) 0.0000 0.149 2
EuCd3 (mp-864634) 0.0000 0.000 2
LiZn3 (mp-865907) 0.0000 0.002 2
TmO3 (mp-979074) 0.0000 0.555 2
Re3C (mp-974452) 0.0000 1.408 2
ZnCuPt2 (mp-971739) 0.0000 0.002 3
PaZnAu2 (mp-862833) 0.0000 0.000 3
Lu2BeOs (mp-973544) 0.0000 0.013 3
Tm2MgIr (mp-865360) 0.0000 0.009 3
SmAlAg2 (mp-862749) 0.0000 0.000 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: 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)