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Th2BeCo3

Alexandria ALEX

Alex-ID: agm034800775 · Space group: Fmmm (#69)

Basic Information

Formula
Th2BeCo3
Alex-ID
agm034800775
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
210.33
ų
Cell a
7.9453
Å
Cell b
7.9229
Å
Cell c
5.5179
Å
α angle
69.87
°
β angle
69.43
°
γ angle
40.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2BeCo3
Th
4.00 · 33.3%
Be
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.2109
eV/atom
Corrected total energy
-82.4157
eV
Raw total energy
-82.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.7563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

BeCo ThCo

Computed at

2025-04-13 12:59:30

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: agm034800775).

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 agm034800775
data_agm034800775
_cell_length_a     7.94531
_cell_length_b     7.92289
_cell_length_c     5.51790
_cell_angle_alpha  69.86971
_cell_angle_beta   69.43317
_cell_angle_gamma  40.69712
_cell_volume       210.32819
_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 0.25000 0.25000 0.25000 1.00000
  Th2 Th 0.25397 0.74603 0.74603 1.00000
  Th3 Th 0.75000 0.75000 0.75000 1.00000
  Th4 Th 0.74603 0.25397 0.25397 1.00000
  Be1 Be 0.33299 0.33299 0.66701 1.00000
  Be2 Be 0.66701 0.66701 0.33299 1.00000
  Co1 Co 0.17359 0.65347 0.34653 1.00000
  Co2 Co 0.34653 0.82641 0.17359 1.00000
  Co3 Co 0.82641 0.34653 0.65347 1.00000
  Co4 Co 0.65347 0.17359 0.82641 1.00000
  Co5 Co 0.82721 0.82721 0.17279 1.00000
  Co6 Co 0.17279 0.17279 0.82721 1.00000
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