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Th2CuC

Alexandria ALEX

Alex-ID: agm003633087 · Space group: Cmcm (#63)

Basic Information

Formula
Th2CuC
Alex-ID
agm003633087
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.87
ų
Cell a
3.6789
Å
Cell b
5.1476
Å
Cell c
9.2083
Å
α angle
90.00
°
β angle
101.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CuC
Th
4.00 · 50.0%
Cu
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.1860
eV/atom
Corrected total energy
-57.9452
eV
Raw total energy
-57.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0709
eV
DOS at Fermi level
6.2147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_72_spg63

Decomposition

Th3C2 ThCu2

Computed at

2022-04-14 06:01:54.128186

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: agm003633087).

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 agm003633087
data_agm003633087
_cell_length_a     3.67893
_cell_length_b     5.14759
_cell_length_c     9.20829
_cell_angle_alpha  90.00000
_cell_angle_beta   101.52302
_cell_angle_gamma  90.00000
_cell_volume       170.86824
_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 0.20513 0.25000 0.41026 1.00000
  Th2 Th 0.79487 0.75000 0.58974 1.00000
  Th3 Th 0.40720 0.25000 0.81440 1.00000
  Th4 Th 0.59280 0.75000 0.18560 1.00000
  Cu1 Cu 0.03801 0.25000 0.07601 1.00000
  Cu2 Cu 0.96199 0.75000 0.92399 1.00000
  C1 C 0.81238 0.25000 0.62476 1.00000
  C2 C 0.18762 0.75000 0.37524 1.00000
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