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TbBe3Co2

Alexandria ALEX

Alex-ID: agm005877232 · Space group: Cmcm (#63)

Basic Information

Formula
TbBe3Co2
Alex-ID
agm005877232
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.57
ų
Cell a
5.0808
Å
Cell b
5.4881
Å
Cell c
5.4881
Å
α angle
105.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBe3Co2
Tb
2.00 · 16.7%
Be
6.00 · 50.0%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-62.8577
eV
Raw total energy
-62.8577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Be4Co3 Tb5Co2 Be2Co

Computed at

2023-08-07 05:31:29.435109

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: agm005877232).

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 agm005877232
data_agm005877232
_cell_length_a     5.08083
_cell_length_b     5.48806
_cell_length_c     5.48806
_cell_angle_alpha  105.35526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.56555
_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
  Tb1 Tb 0.25000 0.32684 0.32684 1.00000
  Tb2 Tb 0.75000 0.67316 0.67316 1.00000
  Be1 Be 0.75000 0.46975 0.08695 1.00000
  Be2 Be 0.75000 0.08695 0.46975 1.00000
  Be3 Be 0.25000 0.53025 0.91305 1.00000
  Be4 Be 0.75000 0.08105 0.08105 1.00000
  Be5 Be 0.25000 0.91895 0.91895 1.00000
  Be6 Be 0.25000 0.91305 0.53025 1.00000
  Co1 Co 0.50000 0.80339 0.19661 1.00000
  Co2 Co 0.00000 0.80339 0.19661 1.00000
  Co3 Co 0.00000 0.19661 0.80339 1.00000
  Co4 Co 0.50000 0.19661 0.80339 1.00000
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