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Ac8SbTe4Pt3

Alexandria ALEX

Alex-ID: agm004716243 · Space group: R-3m (#166)

Basic Information

Formula
Ac8SbTe4Pt3
Alex-ID
agm004716243
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
576.50
ų
Cell a
9.1296
Å
Cell b
9.5697
Å
Cell c
9.1288
Å
α angle
118.49
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SbTe4Pt3
Ac
8.00 · 50.0%
Sb
1.00 · 6.3%
Te
4.00 · 25.0%
Pt
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.3161
eV/atom
Corrected total energy
-88.8787
eV
Raw total energy
-88.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ac2SbTe Ac2TePt

Computed at

2023-02-05 06:57:56.173542

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: agm004716243).

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 agm004716243
data_agm004716243
_cell_length_a     9.12960
_cell_length_b     9.56975
_cell_length_c     9.12880
_cell_angle_alpha  118.48575
_cell_angle_beta   120.00291
_cell_angle_gamma  90.00000
_cell_volume       576.50378
_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 0.24878 0.72220 0.97398 1.00000
  Ac2 Ac 0.24807 0.72065 0.49613 1.00000
  Ac3 Ac 0.26309 0.28923 0.52618 1.00000
  Ac4 Ac 0.72520 0.72220 0.97398 1.00000
  Ac5 Ac 0.27480 0.27780 0.02602 1.00000
  Ac6 Ac 0.73691 0.71077 0.47382 1.00000
  Ac7 Ac 0.75193 0.27935 0.50387 1.00000
  Ac8 Ac 0.75122 0.27780 0.02602 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
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