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Tm4GaRu2

Alexandria ALEX

Alex-ID: agm003458147 · Space group: P1 (#1)

Basic Information

Formula
Tm4GaRu2
Alex-ID
agm003458147
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
308.46
ų
Cell a
7.2094
Å
Cell b
8.2123
Å
Cell c
7.1292
Å
α angle
112.26
°
β angle
106.41
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4GaRu2
Tm
8.00 · 57.1%
Ga
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.4147
eV/atom
Corrected total energy
-84.7398
eV
Raw total energy
-84.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
10.6634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1104_spg1

Decomposition

Tm2GaRu Tm5Ru2 Tm4Ru3

Computed at

2022-02-17 14:42:33.005038

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: agm003458147).

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 agm003458147
data_agm003458147
_cell_length_a     7.20940
_cell_length_b     8.21225
_cell_length_c     7.12924
_cell_angle_alpha  112.25816
_cell_angle_beta   106.41079
_cell_angle_gamma  113.39581
_cell_volume       308.45720
_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 0.88353 0.28275 0.37704 1.00000
  Tm2 Tm 0.39319 0.51492 0.25067 1.00000
  Tm3 Tm 0.94221 0.74593 0.71048 1.00000
  Tm4 Tm 0.78474 0.10806 0.77005 1.00000
  Tm5 Tm 0.37640 0.91956 0.24808 1.00000
  Tm6 Tm 0.25616 0.17619 0.67297 1.00000
  Tm7 Tm 0.51646 0.70838 0.87029 1.00000
  Tm8 Tm 0.83188 0.54953 0.09275 1.00000
  Ga1 Ga 0.27501 0.79290 0.56196 1.00000
  Ga2 Ga 0.11046 0.10133 0.17884 1.00000
  Ru1 Ru 0.56483 0.36478 0.55123 1.00000
  Ru2 Ru 0.78768 0.87896 0.35385 1.00000
  Ru3 Ru 0.44371 0.11107 0.00484 1.00000
  Ru4 Ru 0.08373 0.49564 0.85694 1.00000
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