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Ac4CeSe7

Alexandria ALEX

Alex-ID: agm006072002 · Space group: Cm (#8)

Basic Information

Formula
Ac4CeSe7
Alex-ID
agm006072002
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
390.82
ų
Cell a
4.3252
Å
Cell b
7.6168
Å
Cell c
12.8315
Å
α angle
104.73
°
β angle
90.00
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CeSe7
Ac
4.00 · 33.3%
Ce
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.9473
eV/atom
Corrected total energy
-70.1697
eV
Raw total energy
-70.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
9.3265
Total magnetisation
1.2135
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Ac2Se3 CeSe

Computed at

2023-08-14 16:39:22.459748

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: agm006072002).

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 agm006072002
data_agm006072002
_cell_length_a     4.32516
_cell_length_b     7.61683
_cell_length_c     12.83147
_cell_angle_alpha  104.72675
_cell_angle_beta   90.00000
_cell_angle_gamma  106.49440
_cell_volume       390.82024
_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 0.70135 0.40271 0.80925 1.00000
  Ac2 Ac 0.30578 0.61156 0.19855 1.00000
  Ac3 Ac 0.00190 0.00381 0.99617 1.00000
  Ac4 Ac 0.11025 0.22051 0.42846 1.00000
  Ce1 Ce 0.88435 0.76870 0.57685 1.00000
  Se1 Se 0.73815 0.47629 0.35628 1.00000
  Se2 Se 0.26827 0.53654 0.65041 1.00000
  Se3 Se 0.34167 0.68334 0.95210 1.00000
  Se4 Se 0.66256 0.32513 0.05126 1.00000
  Se5 Se 0.04253 0.08505 0.77474 1.00000
  Se6 Se 0.95927 0.91854 0.21481 1.00000
  Se7 Se 0.48391 0.96782 0.49113 1.00000
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