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Ac4SbSe3

Alexandria ALEX

Alex-ID: agm006014292 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac4SbSe3
Alex-ID
agm006014292
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.32
ų
Cell a
4.5617
Å
Cell b
7.8841
Å
Cell c
7.8841
Å
α angle
109.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SbSe3
Sb
1.00 · 12.5%
Ac
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.7056
eV/atom
Corrected total energy
-44.6725
eV
Raw total energy
-44.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Ac3Sb2Se AcSe

Computed at

2023-10-05 10:38:40.607791

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: agm006014292).

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 agm006014292
data_agm006014292
_cell_length_a     4.56167
_cell_length_b     7.88411
_cell_length_c     7.88409
_cell_angle_alpha  109.48027
_cell_angle_beta   89.99982
_cell_angle_gamma  90.00018
_cell_volume       267.31770
_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
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 1.00000 0.25963 0.25963 1.00000
  Ac2 Ac 0.50000 0.74553 0.25447 1.00000
  Ac3 Ac 0.00000 0.74037 0.74037 1.00000
  Ac4 Ac 0.50000 0.25447 0.74553 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
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