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Th3Cu2Re7

Alexandria ALEX

Alex-ID: agm024706468 · Space group: R-3m (#166)

Basic Information

Formula
Th3Cu2Re7
Alex-ID
agm024706468
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.58
ų
Cell a
9.7145
Å
Cell b
9.7145
Å
Cell c
9.7145
Å
α angle
31.61
°
β angle
31.61
°
γ angle
31.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Cu2Re7
Th
3.00 · 25.0%
Cu
2.00 · 16.7%
Re
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0258
eV/atom
Corrected total energy
-118.0331
eV
Raw total energy
-118.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ThCu2 Re ThRe2

Computed at

2025-05-16 01:01:31

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: agm024706468).

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 agm024706468
data_agm024706468
_cell_length_a     9.71446
_cell_length_b     9.71446
_cell_length_c     9.71446
_cell_angle_alpha  31.60593
_cell_angle_beta   31.60593
_cell_angle_gamma  31.60593
_cell_volume       223.57762
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14283 0.14283 0.14283 1.00000
  Th3 Th 0.85717 0.85717 0.85717 1.00000
  Cu1 Cu 0.33389 0.33389 0.33389 1.00000
  Cu2 Cu 0.66611 0.66611 0.66611 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.07605 0.58023 0.58023 1.00000
  Re3 Re 0.58023 0.58023 0.07605 1.00000
  Re4 Re 0.58023 0.07605 0.58023 1.00000
  Re5 Re 0.92395 0.41977 0.41977 1.00000
  Re6 Re 0.41977 0.92395 0.41977 1.00000
  Re7 Re 0.41977 0.41977 0.92395 1.00000
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