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Tb5Sm5Th2

Alexandria ALEX

Alex-ID: agm005661604 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Sm5Th2
Alex-ID
agm005661604
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.33
ų
Cell a
6.2170
Å
Cell b
8.8073
Å
Cell c
8.8122
Å
α angle
109.38
°
β angle
90.05
°
γ angle
61.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm5Th2
Tb
5.00 · 41.7%
Sm
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-61.1841
eV
Raw total energy
-61.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
17.0247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_137_spg2

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-06-19 07:29:43.771046

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: agm005661604).

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 agm005661604
data_agm005661604
_cell_length_a     6.21704
_cell_length_b     8.80725
_cell_length_c     8.81218
_cell_angle_alpha  109.38387
_cell_angle_beta   90.04991
_cell_angle_gamma  61.87352
_cell_volume       394.32757
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.66706 0.74524 0.91740 1.00000
  Tb3 Tb 0.33694 0.99536 0.33195 1.00000
  Tb4 Tb 0.66306 0.00464 0.66805 1.00000
  Tb5 Tb 0.33294 0.25476 0.08260 1.00000
  Sm1 Sm 0.66226 0.25555 0.41840 1.00000
  Sm2 Sm 0.99404 0.25586 0.75419 1.00000
  Sm3 Sm 0.00596 0.74414 0.24581 1.00000
  Sm4 Sm 0.33774 0.74445 0.58160 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33741 0.49909 0.83621 1.00000
  Th2 Th 0.66259 0.50091 0.16379 1.00000
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