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Tm8CoRu3Au4

Alexandria ALEX

Alex-ID: agm047260930 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm8CoRu3Au4
Alex-ID
agm047260930
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
329.38
ų
Cell a
6.7733
Å
Cell b
6.7733
Å
Cell c
7.1795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8CoRu3Au4
Tm
8.00 · 50.0%
Co
1.00 · 6.3%
Ru
3.00 · 18.8%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.6697
eV/atom
Corrected total energy
-94.5474
eV
Raw total energy
-94.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3715
Total magnetisation
0.9619
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Tm5RuAu2 Tm2RuAu TmCo2 TmAu

Computed at

2024-11-09 16:24:12.770400

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: agm047260930).

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 agm047260930
data_agm047260930
_cell_length_a     6.77331
_cell_length_b     6.77331
_cell_length_c     7.17948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.37834
_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 0.25056 0.74944 0.27132 1.00000
  Tm2 Tm 0.25056 0.25056 0.27132 1.00000
  Tm3 Tm 0.25056 0.25056 0.72868 1.00000
  Tm4 Tm 0.74944 0.25056 0.27132 1.00000
  Tm5 Tm 0.25056 0.74944 0.72868 1.00000
  Tm6 Tm 0.74944 0.74944 0.27132 1.00000
  Tm7 Tm 0.74944 0.74944 0.72868 1.00000
  Tm8 Tm 0.74944 0.25056 0.72868 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
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