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Th2BiRu

Alexandria ALEX

Alex-ID: agm014265340 · Space group: Cmcm (#63)

Basic Information

Formula
Th2BiRu
Alex-ID
agm014265340
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.27
ų
Cell a
7.5807
Å
Cell b
7.5807
Å
Cell c
7.4517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2BiRu
Th
4.00 · 50.0%
Bi
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-59.8819
eV
Raw total energy
-59.8819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
6.7820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Th3Bi4 Th5Bi3Ru ThRu

Computed at

2025-03-12 23:34:42

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: agm014265340).

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 agm014265340
data_agm014265340
_cell_length_a     7.58071
_cell_length_b     7.58071
_cell_length_c     7.45166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.10399
_cell_volume       226.26559
_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 0.14388 0.85612 0.50280 1.00000
  Th2 Th 0.85612 0.14388 0.49720 1.00000
  Th3 Th 0.14388 0.85612 0.99720 1.00000
  Th4 Th 0.85612 0.14388 0.00280 1.00000
  Bi1 Bi 0.50602 0.49398 0.25000 1.00000
  Bi2 Bi 0.49398 0.50602 0.75000 1.00000
  Ru1 Ru 0.69903 0.30097 0.75000 1.00000
  Ru2 Ru 0.30097 0.69903 0.25000 1.00000
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