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Ce3HI7

Alexandria ALEX

Alex-ID: agm003584331 · Space group: P3m1 (#156)

Basic Information

Formula
Ce3HI7
Alex-ID
agm003584331
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
505.74
ų
Cell a
7.5119
Å
Cell b
8.8171
Å
Cell c
8.8171
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HI7
Ce
3.00 · 27.3%
H
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.1488
eV/atom
Corrected total energy
-44.5290
eV
Raw total energy
-44.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.8894
Total magnetisation
4.0032
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

Ce2I5 CeHI2

Computed at

2022-04-02 22:19:47.651088

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: agm003584331).

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 agm003584331
data_agm003584331
_cell_length_a     7.51192
_cell_length_b     8.81707
_cell_length_c     8.81707
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.74280
_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 0.76214 0.48921 0.51079 1.00000
  Ce2 Ce 0.76214 0.48921 0.97842 1.00000
  Ce3 Ce 0.76214 0.02158 0.51079 1.00000
  H1 H 0.69548 0.33333 0.66667 1.00000
  I1 I 0.01844 0.16519 0.83481 1.00000
  I2 I 0.01844 0.16519 0.33038 1.00000
  I3 I 0.00482 0.66667 0.33333 1.00000
  I4 I 0.52435 0.83336 0.16663 1.00000
  I5 I 0.52435 0.33327 0.16663 1.00000
  I6 I 0.52435 0.83336 0.66673 1.00000
  I7 I 0.01844 0.66962 0.83481 1.00000
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