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Th3TlCo

Alexandria ALEX

Alex-ID: agm005802425 · Space group: C2/m (#12)

Basic Information

Formula
Th3TlCo
Alex-ID
agm005802425
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.48
ų
Cell a
6.1979
Å
Cell b
6.1979
Å
Cell c
8.7053
Å
α angle
108.95
°
β angle
95.22
°
γ angle
114.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TlCo
Th
6.00 · 60.0%
Tl
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-64.9295
eV
Raw total energy
-64.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
11.6429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5566_spg2

Decomposition

Th7Co3 Th3(TlCo)2 ThTl

Computed at

2023-07-03 12:21:12.804722

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: agm005802425).

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 agm005802425
data_agm005802425
_cell_length_a     6.19793
_cell_length_b     6.19792
_cell_length_c     8.70526
_cell_angle_alpha  108.95374
_cell_angle_beta   95.21642
_cell_angle_gamma  114.58842
_cell_volume       277.48162
_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 0.31521 0.79773 0.11294 1.00000
  Th2 Th 0.68479 0.20227 0.88706 1.00000
  Th3 Th 0.03219 0.18183 0.21402 1.00000
  Th4 Th 0.96781 0.81817 0.78598 1.00000
  Th5 Th 0.69787 0.60508 0.30295 1.00000
  Th6 Th 0.30213 0.39492 0.69705 1.00000
  Tl1 Tl 0.72242 0.22242 0.50000 1.00000
  Tl2 Tl 0.27758 0.77758 0.50000 1.00000
  Co1 Co 0.29817 0.29817 1.00000 1.00000
  Co2 Co 0.70183 0.70183 0.00000 1.00000
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