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AcCe2Se3

Alexandria ALEX

Alex-ID: agm005647519 · Space group: Immm (#71)

Basic Information

Formula
AcCe2Se3
Alex-ID
agm005647519
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.03
ų
Cell a
4.2860
Å
Cell b
6.1019
Å
Cell c
7.4613
Å
α angle
114.14
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe2Se3
Ac
1.00 · 16.7%
Ce
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.8071
eV/atom
Corrected total energy
-37.2904
eV
Raw total energy
-37.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.1287
Total magnetisation
2.1732
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

CeSe AcSe

Computed at

2023-08-24 21:01:32.679151

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: agm005647519).

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 agm005647519
data_agm005647519
_cell_length_a     4.28604
_cell_length_b     6.10191
_cell_length_c     7.46130
_cell_angle_alpha  114.13600
_cell_angle_beta   106.69148
_cell_angle_gamma  90.00000
_cell_volume       169.02657
_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 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.66379 0.16379 0.32759 1.00000
  Ce2 Ce 0.33621 0.83621 0.67241 1.00000
  Se1 Se 0.32463 0.32463 0.64925 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.67537 0.67537 0.35075 1.00000
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