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Tb2Sm3Os2

Alexandria ALEX

Alex-ID: agm005556239 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3Os2
Alex-ID
agm005556239
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.33
ų
Cell a
4.0040
Å
Cell b
6.4052
Å
Cell c
8.5426
Å
α angle
104.61
°
β angle
103.54
°
γ angle
108.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Os2
Tb
2.00 · 28.6%
Sm
3.00 · 42.9%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-47.0533
eV
Raw total energy
-47.0533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Sm5Os2 Tb5Os2

Computed at

2023-06-12 06:21:44.468974

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: agm005556239).

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 agm005556239
data_agm005556239
_cell_length_a     4.00396
_cell_length_b     6.40517
_cell_length_c     8.54259
_cell_angle_alpha  104.60842
_cell_angle_beta   103.54440
_cell_angle_gamma  108.22170
_cell_volume       189.32967
_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 0.64986 0.48152 0.81816 1.00000
  Tb2 Tb 0.35014 0.51848 0.18184 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.19336 0.81710 0.56981 1.00000
  Sm3 Sm 0.80664 0.18290 0.43019 1.00000
  Os1 Os 0.03484 0.85435 0.21522 1.00000
  Os2 Os 0.96516 0.14565 0.78478 1.00000
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