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Tm4CoAu

Alexandria ALEX

Alex-ID: agm005808287 · Space group: C2/c (#15)

Basic Information

Formula
Tm4CoAu
Alex-ID
agm005808287
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.59
ų
Cell a
5.9711
Å
Cell b
7.3201
Å
Cell c
7.3201
Å
α angle
110.68
°
β angle
98.28
°
γ angle
98.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CoAu
Tm
8.00 · 66.7%
Co
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.4220
eV/atom
Corrected total energy
-61.6384
eV
Raw total energy
-61.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
11.7523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tm5Co2Au Tm2Au Tm5Co2

Computed at

2023-07-28 02:47:56.978418

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: agm005808287).

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 agm005808287
data_agm005808287
_cell_length_a     5.97115
_cell_length_b     7.32007
_cell_length_c     7.32007
_cell_angle_alpha  110.67735
_cell_angle_beta   98.27798
_cell_angle_gamma  98.27799
_cell_volume       289.59340
_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 0.91598 0.62409 0.78238 1.00000
  Tm2 Tm 0.03595 0.93323 0.26975 1.00000
  Tm3 Tm 0.58402 0.21762 0.37591 1.00000
  Tm4 Tm 0.46405 0.73025 0.06677 1.00000
  Tm5 Tm 0.53595 0.26975 0.93323 1.00000
  Tm6 Tm 0.41598 0.78238 0.62409 1.00000
  Tm7 Tm 0.96405 0.06677 0.73025 1.00000
  Tm8 Tm 0.08402 0.37591 0.21762 1.00000
  Co1 Co 0.25000 0.99868 0.00132 1.00000
  Co2 Co 0.75000 0.00132 0.99868 1.00000
  Au1 Au 0.75000 0.62981 0.37019 1.00000
  Au2 Au 0.25000 0.37019 0.62981 1.00000
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