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Tb5Sm3Te

Alexandria ALEX

Alex-ID: agm072354101 · Space group: P1 (#1)

Basic Information

Formula
Tb5Sm3Te
Alex-ID
agm072354101
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.82
ų
Cell a
5.9314
Å
Cell b
6.2277
Å
Cell c
9.4070
Å
α angle
109.74
°
β angle
81.46
°
γ angle
114.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm3Te
Tb
5.00 · 55.6%
Sm
3.00 · 33.3%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-42.0961
eV
Raw total energy
-42.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.4487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_950_spg8

Decomposition

Tb5Sm Tb2Sm SmTe

Computed at

2024-09-24 22:51:33.004777

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: agm072354101).

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 agm072354101
data_agm072354101
_cell_length_a     5.93139
_cell_length_b     6.22769
_cell_length_c     9.40702
_cell_angle_alpha  109.74055
_cell_angle_beta   81.45890
_cell_angle_gamma  114.82937
_cell_volume       296.82159
_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 0.88537 0.59281 0.48827 1.00000
  Tb2 Tb 0.72189 0.11824 0.12755 1.00000
  Tb3 Tb 0.39397 0.73084 0.74833 1.00000
  Tb4 Tb 0.21363 0.62045 0.12536 1.00000
  Tb5 Tb 0.71858 0.49210 0.87618 1.00000
  Sm1 Sm 0.55972 0.98825 0.47984 1.00000
  Sm2 Sm 0.05152 0.13010 0.74626 1.00000
  Sm3 Sm 0.23042 0.25407 0.38307 1.00000
  Te1 Te 0.22490 0.07315 0.02513 1.00000
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