material

TmI3

ID:

mp-865353

DOI:

10.17188/1310658

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
-0.008 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
-1.339 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
3.90 g/cm3

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

Decomposes To
Stable
Band Gap
2.255 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
  • 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]
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.001 277.2
Ag (mp-124) <1 1 1> <0 0 1> 0.002 118.4
Au (mp-81) <1 1 1> <0 0 1> 0.003 118.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 277.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.003 127.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.004 127.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.005 118.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.005 231.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.007 127.1
Al (mp-134) <1 1 1> <1 0 0> 0.009 231.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.009 231.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.009 142.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.012 277.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 231.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 92.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.015 184.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.016 184.8
BN (mp-984) <1 0 1> <1 0 0> 0.016 323.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.017 323.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.019 231.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.021 277.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.021 231.0
Au (mp-81) <1 0 0> <1 0 0> 0.022 138.6
InP (mp-20351) <1 0 0> <1 0 0> 0.027 138.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.027 323.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.029 184.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 231.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.033 231.0
Mg (mp-153) <0 0 1> <1 0 0> 0.039 231.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.039 184.8
Au (mp-81) <1 1 0> <1 1 0> 0.039 240.1
C (mp-48) <1 0 1> <1 0 0> 0.044 323.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.045 240.1
Ag (mp-124) <1 0 0> <1 0 0> 0.049 138.6
Ni (mp-23) <1 0 0> <1 0 0> 0.051 184.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.052 138.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.060 277.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.063 323.4
Ag (mp-124) <1 1 0> <1 1 0> 0.063 240.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.066 231.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.067 231.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.069 231.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.076 323.4
BN (mp-984) <0 0 1> <1 0 0> 0.079 231.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.085 231.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.089 277.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.092 231.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.096 231.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.097 231.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.098 277.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 -0 0 0
0 1 0 0 0 0
0 0 49 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 -0 -0 0
Compliance Tensor Sij (10-12Pa-1)
1198.4 -182.9 -3 0 0 0
-182.9 1198.4 -3 0 0 0
-3 -3 20.4 0 0 0
0 0 0 3153.7 0 0
0 0 0 0 3153.7 0
0 0 0 0 0 2762.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
50.26
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Tm_3 I
Final Energy/Atom
-3.5986 eV
Corrected Energy
-28.7888 eV
-28.7888 eV = -28.7888 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)