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Th3Te2Ir

Alexandria ALEX

Alex-ID: agm005758409 · Space group: C2/m (#12)

Basic Information

Formula
Th3Te2Ir
Alex-ID
agm005758409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.90
ų
Cell a
7.5689
Å
Cell b
7.5689
Å
Cell c
7.8625
Å
α angle
99.30
°
β angle
99.30
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Te2Ir
Th
6.00 · 50.0%
Te
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1264
eV/atom
Corrected total energy
-88.3400
eV
Raw total energy
-88.3400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1087
eV
DOS at Fermi level
6.3194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Th3Te2Ir

Computed at

2023-08-25 05:56:31.821295

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758409).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005758409
data_agm005758409
_cell_length_a     7.56893
_cell_length_b     7.56894
_cell_length_c     7.86253
_cell_angle_alpha  99.30189
_cell_angle_beta   99.30174
_cell_angle_gamma  119.82608
_cell_volume       369.90071
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.62946 0.96279 0.79174 1.00000
  Th2 Th 0.03720 0.37054 0.20826 1.00000
  Th3 Th 0.89454 0.59501 0.78780 1.00000
  Th4 Th 0.26168 0.22786 0.78780 1.00000
  Th5 Th 0.40499 0.10546 0.21220 1.00000
  Th6 Th 0.77214 0.73832 0.21220 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17970 0.82029 0.50000 1.00000
  Te4 Te 0.48697 0.51303 0.50000 1.00000
  Ir1 Ir 0.00112 0.99888 1.00000 1.00000
  Ir2 Ir 0.66554 0.33446 1.00000 1.00000
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