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Tm4BiRu

Alexandria ALEX

Alex-ID: agm005803445 · Space group: C2/c (#15)

Basic Information

Formula
Tm4BiRu
Alex-ID
agm005803445
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.60
ų
Cell a
6.1026
Å
Cell b
7.9486
Å
Cell c
7.9486
Å
α angle
112.34
°
β angle
102.05
°
γ angle
102.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4BiRu
Tm
8.00 · 66.7%
Bi
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-68.2538
eV
Raw total energy
-68.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Tm3Ru Tm5Bi2Ru

Computed at

2023-07-31 05:17:54.546137

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: agm005803445).

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 agm005803445
data_agm005803445
_cell_length_a     6.10258
_cell_length_b     7.94857
_cell_length_c     7.94857
_cell_angle_alpha  112.33872
_cell_angle_beta   102.04966
_cell_angle_gamma  102.04967
_cell_volume       330.60439
_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
  Tm1 Tm 0.85803 0.65366 0.79856 1.00000
  Tm2 Tm 0.06296 0.94230 0.27447 1.00000
  Tm3 Tm 0.64197 0.20144 0.34634 1.00000
  Tm4 Tm 0.43704 0.72553 0.05770 1.00000
  Tm5 Tm 0.56296 0.27447 0.94230 1.00000
  Tm6 Tm 0.35803 0.79856 0.65366 1.00000
  Tm7 Tm 0.93704 0.05770 0.72553 1.00000
  Tm8 Tm 0.14197 0.34634 0.20144 1.00000
  Bi1 Bi 0.75000 0.62695 0.37305 1.00000
  Bi2 Bi 0.25000 0.37305 0.62695 1.00000
  Ru1 Ru 0.25000 0.00035 0.99965 1.00000
  Ru2 Ru 0.75000 0.99965 0.00035 1.00000
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