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Tm5CuRu4

Alexandria ALEX

Alex-ID: agm057274643 · Space group: Cmmm (#65)

Basic Information

Formula
Tm5CuRu4
Alex-ID
agm057274643
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.35
ų
Cell a
12.0563
Å
Cell b
12.0563
Å
Cell c
3.3734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5CuRu4
Tm
5.00 · 50.0%
Cu
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4252
eV/atom
Corrected total energy
-67.8730
eV
Raw total energy
-67.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
5.1329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Tm4CuRu3 Tm6CuRu5

Computed at

2024-10-26 15:43:24.591637

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: agm057274643).

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 agm057274643
data_agm057274643
_cell_length_a     12.05633
_cell_length_b     12.05633
_cell_length_c     3.37339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.02997
_cell_volume       191.35469
_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 0.39669 0.60331 0.50000 1.00000
  Tm2 Tm 0.19995 0.80005 0.50000 1.00000
  Tm3 Tm 0.80005 0.19995 0.50000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Tm5 Tm 0.60331 0.39669 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.09800 0.90200 0.00000 1.00000
  Ru2 Ru 0.69974 0.30026 0.00000 1.00000
  Ru3 Ru 0.30026 0.69974 0.00000 1.00000
  Ru4 Ru 0.90200 0.09800 0.00000 1.00000
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