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ThFe2Cu3

Alexandria ALEX

Alex-ID: agm034238983 · Space group: Cmmm (#65)

Basic Information

Formula
ThFe2Cu3
Alex-ID
agm034238983
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.57
ų
Cell a
5.1641
Å
Cell b
5.1641
Å
Cell c
4.0487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFe2Cu3
Th
1.00 · 16.7%
Fe
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-36.8291
eV
Raw total energy
-36.8291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.0105
Total magnetisation
3.6070
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Th14Cu51 Fe ThCu2

Computed at

2024-09-13 13:57:09.938711

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: agm034238983).

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 agm034238983
data_agm034238983
_cell_length_a     5.16409
_cell_length_b     5.16409
_cell_length_c     4.04866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.99597
_cell_volume       91.56681
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.16877 0.83123 0.00000 1.00000
  Cu2 Cu 0.83123 0.16877 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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