material

La3Te4

ID:

mp-879

DOI:

10.17188/1312714


Tags: Lanthanum telluride (3/4)

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
Unknown
Formation Energy / Atom
-1.609 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
6.78 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
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 ↑ ↓

  • 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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.008 187.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 132.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.031 281.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.060 281.5
GaN (mp-804) <1 1 0> <1 1 0> 0.061 265.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.061 265.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.068 281.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.083 162.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.092 265.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.121 281.5
Ag (mp-124) <1 1 0> <1 1 0> 0.129 265.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.202 265.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.204 187.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.209 265.4
Mg (mp-153) <1 1 0> <1 1 0> 0.212 265.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.220 265.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.230 187.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.251 187.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.288 265.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.295 281.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.429 162.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.435 132.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.445 281.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.447 281.5
CdS (mp-672) <1 0 0> <1 0 0> 0.449 281.5
Al (mp-134) <1 1 1> <1 0 0> 0.461 281.5
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.501 265.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.504 187.6
GaAs (mp-2534) <1 1 1> <1 0 0> 0.506 281.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.536 281.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.575 265.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.579 187.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.681 187.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 31 31 0 0 0
31 91 31 0 0 0
31 31 91 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
13.3 -3.4 -3.4 0 0 0
-3.4 13.3 -3.4 0 0 0
-3.4 -3.4 13.3 0 0 0
0 0 0 51.1 0 0
0 0 0 0 51.1 0
0 0 0 0 0 51.1
Shear Modulus GV
24 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Te La
Final Energy/Atom
-5.5152 eV
Corrected Energy
-77.2132 eV
-77.2132 eV = -77.2132 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642048
  • 642018
  • 642055
  • 642029
  • 642044
  • 642013

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)