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Ac3Sb2S

Alexandria ALEX

Alex-ID: agm005648764 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3Sb2S
Alex-ID
agm005648764
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.59
ų
Cell a
4.6734
Å
Cell b
4.6737
Å
Cell c
10.3654
Å
α angle
103.03
°
β angle
103.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sb2S
Ac
3.00 · 50.0%
Sb
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-1.5415
eV/atom
Corrected total energy
-33.9467
eV
Raw total energy
-33.2832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1658
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

AcSb AcS

Computed at

2023-08-25 04:39:10.626672

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: agm005648764).

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 agm005648764
data_agm005648764
_cell_length_a     4.67340
_cell_length_b     4.67368
_cell_length_c     10.36542
_cell_angle_alpha  103.03279
_cell_angle_beta   103.02763
_cell_angle_gamma  89.98319
_cell_volume       214.58741
_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 0.93415 0.93577 0.87396 1.00000
  Ac2 Ac 0.27385 0.27519 0.55307 1.00000
  Ac3 Ac 0.59469 0.59608 0.19484 1.00000
  Sb1 Sb 0.10104 0.10240 0.20752 1.00000
  Sb2 Sb 0.76752 0.76884 0.54040 1.00000
  S1 S 0.43409 0.43585 0.87396 1.00000
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