Navigation

HEAS Data Platform · Materials Science Database

Tb8Tl2Rh3

Alexandria ALEX

Alex-ID: agm005643534 · Space group: Cmmm (#65)

Basic Information

Formula
Tb8Tl2Rh3
Alex-ID
agm005643534
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
361.33
ų
Cell a
4.9413
Å
Cell b
9.9114
Å
Cell c
8.8837
Å
α angle
123.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Tl2Rh3
Tb
8.00 · 61.5%
Tl
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-69.5216
eV
Raw total energy
-69.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Tb5Tl2Rh Tb4TlRh Tb21(Tl2Rh5)2

Computed at

2023-06-16 06:58:48.576968

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: agm005643534).

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 agm005643534
data_agm005643534
_cell_length_a     4.94134
_cell_length_b     9.91137
_cell_length_c     8.88372
_cell_angle_alpha  123.85233
_cell_angle_beta   90.00030
_cell_angle_gamma  89.99999
_cell_volume       361.32661
_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 1.00000 0.61147 0.22259 1.00000
  Tb2 Tb 0.00000 0.38853 0.77741 1.00000
  Tb3 Tb 1.00000 0.11421 0.22829 1.00000
  Tb4 Tb 0.00000 0.88579 0.77171 1.00000
  Tb5 Tb 0.50000 0.64214 0.77494 1.00000
  Tb6 Tb 0.50000 0.13246 0.77431 1.00000
  Tb7 Tb 0.50000 0.86754 0.22569 1.00000
  Tb8 Tb 0.50000 0.35786 0.22506 1.00000
  Tl1 Tl 0.50000 0.25729 0.51361 1.00000
  Tl2 Tl 0.50000 0.74271 0.48639 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 1.00000 0.25073 0.99977 1.00000
  Rh3 Rh 0.00000 0.74927 0.00023 1.00000
Get direct link