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SrAc2Se3

Alexandria ALEX

Alex-ID: agm005646460 · Space group: Immm (#71)

Basic Information

Formula
SrAc2Se3
Alex-ID
agm005646460
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.72
ų
Cell a
4.4178
Å
Cell b
6.2949
Å
Cell c
7.7685
Å
α angle
113.90
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2Se3
Sr
1.00 · 16.7%
Ac
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.9102
eV/atom
Corrected total energy
-31.8393
eV
Raw total energy
-31.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
2.2879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

AcSe SrSe

Computed at

2023-08-24 21:18:28.353260

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: agm005646460).

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 agm005646460
data_agm005646460
_cell_length_a     4.41782
_cell_length_b     6.29495
_cell_length_c     7.76849
_cell_angle_alpha  113.90137
_cell_angle_beta   106.51953
_cell_angle_gamma  90.00000
_cell_volume       187.71880
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.83297 0.83297 0.16594 1.00000
  Ac2 Ac 0.16703 0.16703 0.83406 1.00000
  Se1 Se 0.83706 0.33706 0.17413 1.00000
  Se2 Se 0.16294 0.66294 0.82587 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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