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Th3Bi2Ir

Alexandria ALEX

Alex-ID: agm013035005 · Space group: Immm (#71)

Basic Information

Formula
Th3Bi2Ir
Alex-ID
agm013035005
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.57
ų
Cell a
4.2432
Å
Cell b
6.4298
Å
Cell c
7.9109
Å
α angle
113.95
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Bi2Ir
Th
3.00 · 50.0%
Bi
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.6898
eV/atom
Corrected total energy
-43.0291
eV
Raw total energy
-43.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2027_spg8

Decomposition

Th5Bi3Ir Th3Bi4 ThIr

Computed at

2025-04-14 01:50:03

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: agm013035005).

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 agm013035005
data_agm013035005
_cell_length_a     4.24324
_cell_length_b     6.42976
_cell_length_c     7.91091
_cell_angle_alpha  113.94734
_cell_angle_beta   105.55868
_cell_angle_gamma  90.00468
_cell_volume       188.56558
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.86524 0.86507 0.72974 1.00000
  Th3 Th 0.13476 0.13493 0.27026 1.00000
  Bi1 Bi 0.81901 0.31972 0.63909 1.00000
  Bi2 Bi 0.18099 0.68028 0.36091 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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