material

TiBeIr2

ID:

mp-866154

DOI:

10.17188/1311408


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
-0.797 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
13.86 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.000 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.000 61.5
Mg (mp-153) <0 0 1> <1 1 1> 0.000 61.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 283.9
Ni (mp-23) <1 0 0> <1 0 0> 0.004 319.4
CdS (mp-672) <0 0 1> <1 1 1> 0.009 61.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.018 150.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.018 184.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.018 61.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.019 61.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.025 248.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.032 319.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.046 319.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.051 177.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.077 177.4
AlN (mp-661) <1 0 1> <1 1 0> 0.094 250.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.098 301.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.103 177.4
C (mp-66) <1 1 0> <1 1 0> 0.113 200.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.116 61.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.130 319.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.131 177.4
AlN (mp-661) <1 1 1> <1 1 0> 0.143 200.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.147 319.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.147 184.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.173 212.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.176 184.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.178 184.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.184 248.4
GaN (mp-804) <0 0 1> <1 1 0> 0.207 250.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.214 184.4
AlN (mp-661) <1 1 0> <1 1 0> 0.216 301.1
GaN (mp-804) <1 0 1> <1 0 0> 0.247 212.9
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.253 307.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.256 200.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.275 142.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.277 283.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.278 35.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.278 50.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.278 61.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.315 150.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.320 248.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.333 283.9
Cu (mp-30) <1 1 0> <1 1 0> 0.347 150.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.349 283.9
Ni (mp-23) <1 1 0> <1 1 0> 0.356 301.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.416 301.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.420 177.4
Au (mp-81) <1 0 0> <1 0 0> 0.439 35.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
402 161 161 0 0 0
161 402 161 0 0 0
161 161 402 0 0 0
0 0 0 122 0 0
0 0 0 0 122 0
0 0 0 0 0 122
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.9 0 0 0
-0.9 3.2 -0.9 0 0 0
-0.9 -0.9 3.2 0 0 0
0 0 0 8.2 0 0
0 0 0 0 8.2 0
0 0 0 0 0 8.2
Shear Modulus GV
121 GPa
Bulk Modulus KV
241 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TbLuHg2 (mp-979287) 0.0000 0.000 3
NpInRh2 (mp-977402) 0.0000 0.144 3
PrLuMg2 (mp-975972) 0.0000 0.012 3
La2CuIr (mp-862536) 0.0000 0.000 3
TiSnRh2 (mp-865707) 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
K3Cd (mp-983062) 0.0000 0.047 2
K3Sc (mp-973535) 0.0000 0.614 2
Ag3Ge (mp-985283) 0.0000 0.105 2
Li3Zn (mp-976412) 0.0000 0.007 2
PmCd3 (mp-862899) 0.0000 0.000 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: Ti_pv Be_sv Ir
Final Energy/Atom
-8.1390 eV
Corrected Energy
-32.5562 eV
-32.5562 eV = -32.5562 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)