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AcCe5Se6

Alexandria ALEX

Alex-ID: agm006123530 · Space group: C2/m (#12)

Basic Information

Formula
AcCe5Se6
Alex-ID
agm006123530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.95
ų
Cell a
7.3651
Å
Cell b
7.3651
Å
Cell c
7.3654
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe5Se6
Ac
1.00 · 8.3%
Se
6.00 · 50.0%
Ce
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.8096
eV/atom
Corrected total energy
-76.4367
eV
Raw total energy
-76.4367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
32.0582
Total magnetisation
4.7580
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CeSe AcSe

Computed at

2023-09-07 07:12:37.391472

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: agm006123530).

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 agm006123530
data_agm006123530
_cell_length_a     7.36506
_cell_length_b     7.36506
_cell_length_c     7.36539
_cell_angle_alpha  99.61085
_cell_angle_beta   99.61085
_cell_angle_gamma  120.05033
_cell_volume       325.94700
_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 0.00000 0.00000 1.00000
  Se1 Se 0.42803 0.08589 0.25684 1.00000
  Se2 Se 0.91411 0.57197 0.74316 1.00000
  Se3 Se 0.25817 0.25817 0.74658 1.00000
  Se4 Se 0.74183 0.74183 0.25342 1.00000
  Se5 Se 0.08589 0.42803 0.25684 1.00000
  Se6 Se 0.57197 0.91411 0.74316 1.00000
  Ce1 Ce 0.83657 0.16343 0.50000 1.00000
  Ce2 Ce 0.66712 0.33288 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.33288 0.66712 0.00000 1.00000
  Ce5 Ce 0.16343 0.83657 0.50000 1.00000
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