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Tb3TlOs

Alexandria ALEX

Alex-ID: agm005802420 · Space group: Fmmm (#69)

Basic Information

Formula
Tb3TlOs
Alex-ID
agm005802420
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
263.43
ų
Cell a
5.8807
Å
Cell b
5.8807
Å
Cell c
8.8443
Å
α angle
102.04
°
β angle
102.04
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlOs
Tb
6.00 · 60.0%
Tl
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-57.8888
eV
Raw total energy
-57.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
6.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Tb5TlOs2 TbTl

Computed at

2023-07-06 00:26:04.103108

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: agm005802420).

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 agm005802420
data_agm005802420
_cell_length_a     5.88074
_cell_length_b     5.88074
_cell_length_c     8.84433
_cell_angle_alpha  102.04406
_cell_angle_beta   102.04017
_cell_angle_gamma  111.86739
_cell_volume       263.43371
_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 0.29893 0.79893 0.09786 1.00000
  Tb2 Tb 0.70107 0.20107 0.90214 1.00000
  Tb3 Tb 0.07656 0.19642 0.27298 1.00000
  Tb4 Tb 0.92344 0.80358 0.72702 1.00000
  Tb5 Tb 0.69640 0.57664 0.27303 1.00000
  Tb6 Tb 0.30360 0.42336 0.72697 1.00000
  Tl1 Tl 0.71612 0.21612 0.50000 1.00000
  Tl2 Tl 0.28388 0.78388 0.50000 1.00000
  Os1 Os 0.25002 0.25002 0.00000 1.00000
  Os2 Os 0.74998 0.74998 1.00000 1.00000
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