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TbBeCl

Alexandria ALEX

Alex-ID: agm069765680 · Space group: C2/m (#12)

Basic Information

Formula
TbBeCl
Alex-ID
agm069765680
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.58
ų
Cell a
3.8486
Å
Cell b
3.8486
Å
Cell c
11.1183
Å
α angle
88.69
°
β angle
91.31
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBeCl
Tb
2.00 · 33.3%
Be
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.2318
eV/atom
Corrected total energy
-26.6158
eV
Raw total energy
-26.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.5424
Total magnetisation
0.2922
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

Tb2Cl3 TbBe13 Tb

Computed at

2025-04-15 23:31:56

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: agm069765680).

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 agm069765680
data_agm069765680
_cell_length_a     3.84858
_cell_length_b     3.84858
_cell_length_c     11.11826
_cell_angle_alpha  88.69282
_cell_angle_beta   91.30718
_cell_angle_gamma  119.98917
_cell_volume       142.58213
_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 0.00762 0.99238 0.17327 1.00000
  Tb2 Tb 0.99238 0.00762 0.82673 1.00000
  Be1 Be 0.33348 0.66652 0.00403 1.00000
  Be2 Be 0.66652 0.33348 0.99597 1.00000
  Cl1 Cl 0.31894 0.68106 0.67282 1.00000
  Cl2 Cl 0.68106 0.31894 0.32718 1.00000
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