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Ac4SbAs2Se

Alexandria ALEX

Alex-ID: agm040496775 · Space group: Imma (#74)

Basic Information

Formula
Ac4SbAs2Se
Alex-ID
agm040496775
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
549.35
ų
Cell a
9.1920
Å
Cell b
9.1920
Å
Cell c
9.1920
Å
α angle
120.05
°
β angle
119.91
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SbAs2Se
Ac
8.00 · 50.0%
Sb
2.00 · 12.5%
As
4.00 · 25.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.5466
eV/atom
Corrected total energy
-91.4378
eV
Raw total energy
-91.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ac3As2Se AcSb

Computed at

2024-11-03 08:25:12.589478

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: agm040496775).

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 agm040496775
data_agm040496775
_cell_length_a     9.19202
_cell_length_b     9.19202
_cell_length_c     9.19202
_cell_angle_alpha  120.04658
_cell_angle_beta   119.91435
_cell_angle_gamma  90.03388
_cell_volume       549.34531
_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 0.26263 0.75299 0.50964 1.00000
  Ac2 Ac 0.74336 0.75299 0.99036 1.00000
  Ac3 Ac 0.25664 0.24701 0.00964 1.00000
  Ac4 Ac 0.73737 0.24701 0.49036 1.00000
  Ac5 Ac 0.74511 0.23825 0.99314 1.00000
  Ac6 Ac 0.74511 0.75197 0.50686 1.00000
  Ac7 Ac 0.25489 0.24803 0.49314 1.00000
  Ac8 Ac 0.25489 0.76175 0.00686 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
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