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Ac3SbTe2

Alexandria ALEX

Alex-ID: agm034216550 · Space group: Immm (#71)

Basic Information

Formula
Ac3SbTe2
Alex-ID
agm034216550
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.11
ų
Cell a
9.9731
Å
Cell b
9.9731
Å
Cell c
9.9731
Å
α angle
146.30
°
β angle
131.70
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SbTe2
Ac
6.00 · 50.0%
Sb
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-1.2738
eV/atom
Corrected total energy
-60.7472
eV
Raw total energy
-60.7472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.3137
Total magnetisation
1.2802
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Ac3SbTe2

Computed at

2024-10-15 17:37:08.658395

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: agm034216550).

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 agm034216550
data_agm034216550
_cell_length_a     9.97308
_cell_length_b     9.97308
_cell_length_c     9.97308
_cell_angle_alpha  146.30398
_cell_angle_beta   131.69635
_cell_angle_gamma  60.18669
_cell_volume       407.10627
_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 0.91646 0.66897 0.24749 1.00000
  Ac2 Ac 0.57852 0.33103 0.24749 1.00000
  Ac3 Ac 0.08354 0.33103 0.75251 1.00000
  Ac4 Ac 0.25497 0.00000 0.25497 1.00000
  Ac5 Ac 0.74503 0.00000 0.74503 1.00000
  Ac6 Ac 0.42148 0.66897 0.75251 1.00000
  Sb1 Sb 0.66723 0.16723 0.50000 1.00000
  Sb2 Sb 0.33277 0.83277 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.16370 0.16370 0.00000 1.00000
  Te4 Te 0.83630 0.83630 0.00000 1.00000
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