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Ce6HSe5

Alexandria ALEX

Alex-ID: agm003676497 · Space group: C2/m (#12)

Basic Information

Formula
Ce6HSe5
Alex-ID
agm003676497
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.35
ų
Cell a
7.1791
Å
Cell b
7.1832
Å
Cell c
7.1696
Å
α angle
59.94
°
β angle
80.30
°
γ angle
70.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6HSe5
Ce
6.00 · 50.0%
H
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-1.4996
eV/atom
Corrected total energy
-74.2914
eV
Raw total energy
-74.2914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
35.4452
Total magnetisation
6.0550
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CeH2 Ce CeSe

Computed at

2022-04-09 22:06:21.052259

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: agm003676497).

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 agm003676497
data_agm003676497
_cell_length_a     7.17909
_cell_length_b     7.18322
_cell_length_c     7.16961
_cell_angle_alpha  59.93717
_cell_angle_beta   80.29970
_cell_angle_gamma  70.34532
_cell_volume       301.34800
_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
  Ce1 Ce 0.75862 0.07966 0.32429 1.00000
  Ce2 Ce 0.24138 0.59605 0.32429 1.00000
  Ce3 Ce 0.25075 0.24208 1.00000 1.00000
  Ce4 Ce 0.74925 0.75792 0.00000 1.00000
  Ce5 Ce 0.75862 0.40395 0.67571 1.00000
  Ce6 Ce 0.24138 0.92034 0.67571 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.17335 0.65331 1.00000
  Se2 Se 1.00000 0.33497 0.33006 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.66503 0.66994 1.00000
  Se5 Se 0.50000 0.82665 0.34669 1.00000
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