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Ce4SiHI2

Alexandria ALEX

Alex-ID: agm007459982 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce4SiHI2
Alex-ID
agm007459982
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.77
ų
Cell a
4.0801
Å
Cell b
7.0289
Å
Cell c
8.0052
Å
α angle
73.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiHI2
Ce
4.00 · 50.0%
Si
1.00 · 12.5%
H
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.6160
eV/atom
Corrected total energy
-40.4262
eV
Raw total energy
-40.4262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
22.7212
Total magnetisation
5.2005
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ce5Si3H CeH2 Ce Ce3SiI3

Computed at

2024-05-29 10:50:33.963602

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: agm007459982).

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 agm007459982
data_agm007459982
_cell_length_a     4.08005
_cell_length_b     7.02894
_cell_length_c     8.00516
_cell_angle_alpha  73.19529
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.77170
_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 0.50000 0.25459 0.30702 1.00000
  Ce2 Ce 0.50000 0.74541 0.69298 1.00000
  Ce3 Ce 0.00000 0.28054 0.69416 1.00000
  Ce4 Ce 0.00000 0.71946 0.30584 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
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