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CeH7S2

Alexandria ALEX

Alex-ID: agm006199855 · Space group: P1 (#1)

Basic Information

Formula
CeH7S2
Alex-ID
agm006199855
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.49
ų
Cell a
7.2445
Å
Cell b
9.8375
Å
Cell c
6.9150
Å
α angle
159.68
°
β angle
46.39
°
γ angle
126.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH7S2
H
7.00 · 70.0%
S
2.00 · 20.0%
Ce
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.5612
eV/atom
Corrected total energy
-42.4790
eV
Raw total energy
-41.1521
eV

Electronic Structure

Indirect band gap
0.0688
eV
Direct band gap
0.0732
eV
DOS at Fermi level
7.1793
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C7_99_spg38

Decomposition

H3S Ce2HS3 H2

Computed at

2023-12-04 17:07:09

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: agm006199855).

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 agm006199855
data_agm006199855
_cell_length_a     7.24449
_cell_length_b     9.83747
_cell_length_c     6.91499
_cell_angle_alpha  159.68345
_cell_angle_beta   46.39173
_cell_angle_gamma  126.03306
_cell_volume       120.48634
_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
  H1 H 0.90690 0.53805 0.97133 1.00000
  H2 H 0.03824 0.78484 0.42637 1.00000
  H3 H 0.12464 0.44512 0.21753 1.00000
  H4 H 0.35034 0.68980 0.53926 1.00000
  H5 H 0.24505 0.32254 0.91437 1.00000
  H6 H 0.95090 0.90399 0.72944 1.00000
  H7 H 0.75983 0.50351 0.79037 1.00000
  S1 S 0.38697 0.89581 0.94831 1.00000
  S2 S 0.65985 0.76151 0.05867 1.00000
  Ce1 Ce 0.80967 0.21221 0.87252 1.00000
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