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Tb5OsPt2

Alexandria ALEX

Alex-ID: agm005998859 · Space group: Pbam (#55)

Basic Information

Formula
Tb5OsPt2
Alex-ID
agm005998859
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
398.79
ų
Cell a
4.2415
Å
Cell b
7.8099
Å
Cell c
12.0385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5OsPt2
Tb
10.00 · 62.5%
Os
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.7304
eV/atom
Corrected total energy
-104.8210
eV
Raw total energy
-104.8210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Tb5Pt3 Tb5Os2 TbOs2

Computed at

2023-09-05 11:40:18

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: agm005998859).

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 agm005998859
data_agm005998859
_cell_length_a     4.24153
_cell_length_b     7.80986
_cell_length_c     12.03851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.78536
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.83756 0.20122 1.00000
  Tb4 Tb 0.00000 0.16244 0.79878 1.00000
  Tb5 Tb 0.00000 0.66244 0.70122 1.00000
  Tb6 Tb 0.00000 0.33756 0.29878 1.00000
  Tb7 Tb 0.50000 0.67672 0.41006 1.00000
  Tb8 Tb 0.50000 0.32328 0.58994 1.00000
  Tb9 Tb 0.50000 0.82328 0.91006 1.00000
  Tb10 Tb 0.50000 0.17672 0.08994 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.54360 0.17239 1.00000
  Pt2 Pt 0.50000 0.45640 0.82761 1.00000
  Pt3 Pt 0.50000 0.95640 0.67239 1.00000
  Pt4 Pt 0.50000 0.04360 0.32761 1.00000
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