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Tm5Bi5Ru

Alexandria ALEX

Alex-ID: agm003672819 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Bi5Ru
Alex-ID
agm003672819
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.49
ų
Cell a
6.0812
Å
Cell b
7.1676
Å
Cell c
9.4692
Å
α angle
114.14
°
β angle
90.00
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Bi5Ru
Tm
5.00 · 45.5%
Bi
5.00 · 45.5%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-55.4082
eV
Raw total energy
-55.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1473
eV
DOS at Fermi level
4.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_38_spg12

Decomposition

TmBi Ru

Computed at

2022-04-09 16:24:26.357247

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: agm003672819).

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 agm003672819
data_agm003672819
_cell_length_a     6.08124
_cell_length_b     7.16756
_cell_length_c     9.46921
_cell_angle_alpha  114.13616
_cell_angle_beta   90.00000
_cell_angle_gamma  115.10128
_cell_volume       333.48634
_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 0.84619 0.69238 0.11424 1.00000
  Tm2 Tm 0.83235 0.66470 0.70908 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.16765 0.33530 0.29092 1.00000
  Tm5 Tm 0.15381 0.30762 0.88576 1.00000
  Bi1 Bi 0.71111 0.42222 0.33785 1.00000
  Bi2 Bi 0.61260 0.22521 0.76792 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.38740 0.77479 0.23208 1.00000
  Bi5 Bi 0.28889 0.57778 0.66215 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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