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Ba(Th2Co)4

Alexandria ALEX

Alex-ID: agm097342995 · Space group: P1 (#1)

Basic Information

Formula
Ba(Th2Co)4
Alex-ID
agm097342995
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
354.99
ų
Cell a
3.7029
Å
Cell b
10.3734
Å
Cell c
10.5200
Å
α angle
117.03
°
β angle
89.04
°
γ angle
82.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Th2Co)4
Ba
1.00 · 7.7%
Th
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-90.8367
eV
Raw total energy
-90.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
15.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_637_spg8

Decomposition

Th7Co3 Ba ThCo

Computed at

2025-06-13 00:27:22

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: agm097342995).

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 agm097342995
data_agm097342995
_cell_length_a     3.70287
_cell_length_b     10.37340
_cell_length_c     10.51997
_cell_angle_alpha  117.03037
_cell_angle_beta   89.03670
_cell_angle_gamma  82.01520
_cell_volume       354.98993
_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
  Ba1 Ba 0.99474 0.00575 0.11626 1.00000
  Th1 Th 0.80647 0.33857 0.47976 1.00000
  Th2 Th 0.47826 0.04708 0.81648 1.00000
  Th3 Th 0.69484 0.64036 0.10736 1.00000
  Th4 Th 0.66161 0.68677 0.78533 1.00000
  Th5 Th 0.31614 0.38148 0.16603 1.00000
  Th6 Th 0.29560 0.37973 0.79349 1.00000
  Th7 Th 0.41197 0.02734 0.45736 1.00000
  Th8 Th 0.73207 0.69017 0.44971 1.00000
  Co1 Co 0.12150 0.84735 0.65572 1.00000
  Co2 Co 0.90007 0.11612 0.65438 1.00000
  Co3 Co 0.85645 0.28395 0.95075 1.00000
  Co4 Co 0.23031 0.55535 0.56737 1.00000
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