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Sm4TlRe

Alexandria ALEX

Alex-ID: agm005809418 · Space group: C2/c (#15)

Basic Information

Formula
Sm4TlRe
Alex-ID
agm005809418
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.72
ų
Cell a
6.3123
Å
Cell b
8.0285
Å
Cell c
8.0285
Å
α angle
112.93
°
β angle
99.46
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TlRe
Sm
8.00 · 66.7%
Tl
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.1190
eV/atom
Corrected total energy
-68.8450
eV
Raw total energy
-68.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.8222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Sm5Tl3 Sm SmRe2

Computed at

2023-07-31 09:38:23.983482

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: agm005809418).

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 agm005809418
data_agm005809418
_cell_length_a     6.31229
_cell_length_b     8.02845
_cell_length_c     8.02845
_cell_angle_alpha  112.93474
_cell_angle_beta   99.46255
_cell_angle_gamma  99.46256
_cell_volume       357.72384
_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
  Sm1 Sm 0.89255 0.64493 0.79850 1.00000
  Sm2 Sm 0.04718 0.94047 0.27798 1.00000
  Sm3 Sm 0.60745 0.20150 0.35507 1.00000
  Sm4 Sm 0.45282 0.72202 0.05953 1.00000
  Sm5 Sm 0.54718 0.27798 0.94047 1.00000
  Sm6 Sm 0.39255 0.79850 0.64493 1.00000
  Sm7 Sm 0.95282 0.05953 0.72202 1.00000
  Sm8 Sm 0.10745 0.35507 0.20150 1.00000
  Tl1 Tl 0.75000 0.62344 0.37656 1.00000
  Tl2 Tl 0.25000 0.37656 0.62344 1.00000
  Re1 Re 0.25000 0.00042 0.99958 1.00000
  Re2 Re 0.75000 0.99958 0.00042 1.00000
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