material

TiBe2Ir

ID:

mp-866139

DOI:

10.17188/1311391


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
-0.559 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
9.35 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 ↑ ↓

  • 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 223.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 223.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 182.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.003 223.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 290.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.009 223.6
C (mp-48) <0 0 1> <1 0 0> 0.010 258.2
Al (mp-134) <1 1 1> <1 0 0> 0.010 225.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.010 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.011 45.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.012 55.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.018 225.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.025 319.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.025 225.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.031 64.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.033 32.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 45.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.040 290.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 32.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.046 161.4
BN (mp-984) <1 0 1> <1 1 0> 0.052 182.6
Ni (mp-23) <1 0 0> <1 0 0> 0.053 161.4
C (mp-48) <1 0 1> <1 0 0> 0.057 258.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.065 32.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.066 45.6
CdS (mp-672) <1 0 0> <1 1 0> 0.069 319.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.070 129.1
C (mp-66) <1 0 0> <1 0 0> 0.075 64.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.075 91.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.077 161.4
Al (mp-134) <1 0 0> <1 0 0> 0.084 32.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.094 258.2
Al (mp-134) <1 1 0> <1 1 0> 0.095 45.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.097 335.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.098 258.2
Au (mp-81) <1 1 0> <1 1 0> 0.110 273.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.113 335.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.113 45.6
Cu (mp-30) <1 0 0> <1 0 0> 0.121 64.6
AlN (mp-661) <1 0 1> <1 0 0> 0.129 193.7
GaN (mp-804) <0 0 1> <1 0 0> 0.131 161.4
CdS (mp-672) <0 0 1> <1 0 0> 0.134 322.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.135 161.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.138 290.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.139 319.5
CdS (mp-672) <1 1 1> <1 0 0> 0.147 258.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.151 96.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.154 161.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.157 136.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.157 319.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 174 174 -0 -0 0
174 224 174 -0 -0 0
174 174 224 -0 -0 0
-0 -0 -0 135 0 -0
-0 -0 -0 0 135 -0
0 0 0 -0 -0 135
Compliance Tensor Sij (10-12Pa-1)
13.8 -6 -6 0 0 0
-6 13.8 -6 0 0 0
-6 -6 13.8 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
91 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
4.27
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Be_sv Ir
Final Energy/Atom
-6.6148 eV
Corrected Energy
-26.4591 eV
-26.4591 eV = -26.4591 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)