material

NaCa2Tl

ID:

mp-865051

DOI:

10.17188/1310368


Material Details

Final Magnetic Moment
-0.006 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
-0.227 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
4.08 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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 315.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.009 63.1
Ag (mp-124) <1 1 0> <1 1 0> 0.010 267.7
Au (mp-81) <1 0 0> <1 0 0> 0.013 315.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.019 63.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.022 267.7
Mg (mp-153) <1 0 0> <1 0 0> 0.022 252.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.028 189.3
Au (mp-81) <1 1 0> <1 1 0> 0.035 267.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.036 252.4
InP (mp-20351) <1 0 0> <1 0 0> 0.038 315.5
Ag (mp-124) <1 0 0> <1 0 0> 0.038 315.5
CdS (mp-672) <1 0 0> <1 0 0> 0.040 315.5
C (mp-66) <1 0 0> <1 0 0> 0.040 63.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.046 63.1
GaN (mp-804) <1 0 0> <1 0 0> 0.049 252.4
Ni (mp-23) <1 0 0> <1 0 0> 0.052 315.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.054 89.2
BN (mp-984) <1 0 1> <1 1 0> 0.059 178.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.060 63.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.063 109.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.070 267.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.071 315.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.072 267.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.075 252.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.075 63.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.076 63.1
C (mp-48) <1 0 0> <1 0 0> 0.087 252.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.091 252.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.093 315.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.106 89.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.111 315.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.112 63.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.113 315.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.118 89.2
C (mp-48) <1 1 0> <1 1 0> 0.122 267.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.123 89.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.128 109.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.139 315.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.142 315.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.142 315.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.151 315.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.152 252.4
Al (mp-134) <1 1 0> <1 0 0> 0.157 315.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.157 189.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.158 252.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.161 315.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.164 315.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.175 178.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.183 63.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 16 16 0 0 0
16 35 16 0 0 0
16 16 35 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
39.8 -12.5 -12.5 0 0 0
-12.5 39.8 -12.5 0 0 0
-12.5 -12.5 39.8 0 0 0
0 0 0 47.2 0 0
0 0 0 0 47.2 0
0 0 0 0 0 47.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2ZnIr (mp-977445) 0.0000 0.056 3
PrSnAu2 (mp-862805) 0.0000 0.000 3
Dy2IrRh (mp-864999) 0.0000 0.000 3
SrMgTl2 (mp-867172) 0.0000 0.000 3
ScCdRh2 (mp-867909) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
K3Zr (mp-973265) 0.0000 0.976 2
Sb3Mo (mp-973203) 0.0000 0.613 2
RePb3 (mp-974611) 0.0000 1.028 2
Li3Tc (mp-976334) 0.0000 0.614 2
PrW3 (mp-975787) 0.0000 0.774 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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 Ca_sv Tl_d
Final Energy/Atom
-2.1576 eV
Corrected Energy
-8.6304 eV
-8.6304 eV = -8.6304 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)