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ThFe5Cu2

Alexandria ALEX

Alex-ID: agm002272243 · Space group: Immm (#71)

Basic Information

Formula
ThFe5Cu2
Alex-ID
agm002272243
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
118.97
ų
Cell a
3.7812
Å
Cell b
6.0360
Å
Cell c
6.0360
Å
α angle
69.03
°
β angle
71.73
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFe5Cu2
Cu
2.00 · 25.0%
Th
1.00 · 12.5%
Fe
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
0.2031
eV/atom
Corrected total energy
-56.4311
eV
Raw total energy
-56.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.6830
Total magnetisation
11.5837
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Fe ThCu2

Computed at

2018-09-18 22:09:26

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: agm002272243).

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 agm002272243
data_agm002272243
_cell_length_a     3.78123
_cell_length_b     6.03604
_cell_length_c     6.03604
_cell_angle_alpha  69.02537
_cell_angle_beta   71.73244
_cell_angle_gamma  71.73244
_cell_volume       118.96505
_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
  Cu1 Cu 0.74367 0.75674 0.75674 1.00000
  Cu2 Cu 0.25633 0.24326 0.24326 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.63753 0.53765 0.18618 1.00000
  Fe3 Fe 0.36247 0.46235 0.81382 1.00000
  Fe4 Fe 0.36247 0.81382 0.46235 1.00000
  Fe5 Fe 0.63753 0.18618 0.53765 1.00000
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