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TmCuRu

Alexandria ALEX

Alex-ID: agm005696103 · Space group: Imma (#74)

Basic Information

Formula
TmCuRu
Alex-ID
agm005696103
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.39
ų
Cell a
5.1788
Å
Cell b
5.3056
Å
Cell c
5.3056
Å
α angle
56.70
°
β angle
60.79
°
γ angle
60.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCuRu
Tm
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.3229
eV/atom
Corrected total energy
-37.7517
eV
Raw total energy
-37.7517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.2011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tm2Cu7 Tm3CuRu2 TmRu2

Computed at

2023-06-17 06:52:26.304318

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: agm005696103).

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 agm005696103
data_agm005696103
_cell_length_a     5.17876
_cell_length_b     5.30560
_cell_length_c     5.30560
_cell_angle_alpha  56.69732
_cell_angle_beta   60.78772
_cell_angle_gamma  60.78771
_cell_volume       101.38873
_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 0.87667 0.37333 0.37333 1.00000
  Tm2 Tm 0.12333 0.62667 0.62667 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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