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Ac4TbSm3Se8

Alexandria ALEX

Alex-ID: agm004725239 · Space group: R-3m (#166)

Basic Information

Formula
Ac4TbSm3Se8
Alex-ID
agm004725239
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
452.66
ų
Cell a
8.5460
Å
Cell b
8.6932
Å
Cell c
8.5460
Å
α angle
119.45
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TbSm3Se8
Ac
4.00 · 25.0%
Tb
1.00 · 6.3%
Sm
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.8212
eV/atom
Corrected total energy
-92.3000
eV
Raw total energy
-92.3000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.2754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3Sm2Se5 TbSm4Se5 AcSe

Computed at

2023-02-05 09:05:15.970235

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: agm004725239).

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 agm004725239
data_agm004725239
_cell_length_a     8.54598
_cell_length_b     8.69318
_cell_length_c     8.54595
_cell_angle_alpha  119.44573
_cell_angle_beta   120.00013
_cell_angle_gamma  90.00000
_cell_volume       452.66138
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24043 0.72668 0.98618 1.00000
  Se2 Se 0.24046 0.72714 0.48092 1.00000
  Se3 Se 0.25676 0.27066 0.51352 1.00000
  Se4 Se 0.74575 0.72668 0.98618 1.00000
  Se5 Se 0.25425 0.27332 0.01382 1.00000
  Se6 Se 0.74324 0.72934 0.48648 1.00000
  Se7 Se 0.75954 0.27286 0.51908 1.00000
  Se8 Se 0.75957 0.27332 0.01382 1.00000
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