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TbBeOs

Alexandria ALEX

Alex-ID: agm005697682 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbBeOs
Alex-ID
agm005697682
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.94
ų
Cell a
5.2948
Å
Cell b
5.1654
Å
Cell c
5.1654
Å
α angle
60.44
°
β angle
59.17
°
γ angle
59.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBeOs
Tb
2.00 · 33.3%
Be
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-40.4535
eV
Raw total energy
-40.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tb5Os2 Be3Os TbOs2

Computed at

2023-06-17 00:48:30.920162

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: agm005697682).

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 agm005697682
data_agm005697682
_cell_length_a     5.29483
_cell_length_b     5.16543
_cell_length_c     5.16543
_cell_angle_alpha  60.44490
_cell_angle_beta   59.16784
_cell_angle_gamma  59.16783
_cell_volume       98.94005
_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 0.87056 0.37944 0.37944 1.00000
  Tb2 Tb 0.12944 0.62056 0.62056 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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