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Tm3Co7Re2

Alexandria ALEX

Alex-ID: agm024309680 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Co7Re2
Alex-ID
agm024309680
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.42
ų
Cell a
8.6029
Å
Cell b
8.6029
Å
Cell c
8.6029
Å
α angle
34.00
°
β angle
34.00
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Co7Re2
Tm
3.00 · 25.0%
Co
7.00 · 58.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-90.0399
eV
Raw total energy
-90.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.8738
Total magnetisation
5.2609
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

TmCo3 CoRe TmRe2

Computed at

2025-05-15 23:23:10

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: agm024309680).

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 agm024309680
data_agm024309680
_cell_length_a     8.60288
_cell_length_b     8.60288
_cell_length_c     8.60288
_cell_angle_alpha  33.99506
_cell_angle_beta   33.99506
_cell_angle_gamma  33.99506
_cell_volume       177.41917
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.13942 0.13942 0.13942 1.00000
  Tm3 Tm 0.86058 0.86058 0.86058 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08401 0.58468 0.58468 1.00000
  Co3 Co 0.58468 0.58468 0.08401 1.00000
  Co4 Co 0.58468 0.08401 0.58468 1.00000
  Co5 Co 0.91599 0.41532 0.41532 1.00000
  Co6 Co 0.41532 0.91599 0.41532 1.00000
  Co7 Co 0.41532 0.41532 0.91599 1.00000
  Re1 Re 0.33324 0.33324 0.33324 1.00000
  Re2 Re 0.66676 0.66676 0.66676 1.00000
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