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Th3(BeCo2)2

Alexandria ALEX

Alex-ID: agm005656735 · Space group: C2/m (#12)

Basic Information

Formula
Th3(BeCo2)2
Alex-ID
agm005656735
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.17
ų
Cell a
3.8295
Å
Cell b
5.6354
Å
Cell c
7.9829
Å
α angle
104.51
°
β angle
90.00
°
γ angle
109.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(BeCo2)2
Th
3.00 · 33.3%
Be
2.00 · 22.2%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.2014
eV/atom
Corrected total energy
-60.0271
eV
Raw total energy
-60.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
9.2730
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

Be2Co ThCo

Computed at

2023-06-26 17:54:01.294147

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: agm005656735).

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 agm005656735
data_agm005656735
_cell_length_a     3.82951
_cell_length_b     5.63536
_cell_length_c     7.98289
_cell_angle_alpha  104.51448
_cell_angle_beta   90.00000
_cell_angle_gamma  109.86315
_cell_volume       156.16815
_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 0.66384 0.32769 0.66913 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33616 0.67231 0.33087 1.00000
  Be1 Be 0.61685 0.23371 0.28232 1.00000
  Be2 Be 0.38315 0.76629 0.71768 1.00000
  Co1 Co 0.71149 0.42299 0.06585 1.00000
  Co2 Co 0.28851 0.57701 0.93415 1.00000
  Co3 Co 0.93331 0.86662 0.60796 1.00000
  Co4 Co 0.06669 0.13338 0.39204 1.00000
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