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Ce6Ho2H

Alexandria ALEX

Alex-ID: agm097630828 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce6Ho2H
Alex-ID
agm097630828
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.21
ų
Cell a
4.9090
Å
Cell b
4.9090
Å
Cell c
9.7601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ho2H
Ce
6.00 · 66.7%
Ho
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-48.0216
eV
Raw total energy
-48.0216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8160
Total magnetisation
4.2379
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

HoH2 Ce Ho

Computed at

2025-04-06 23:59:31

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: agm097630828).

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 agm097630828
data_agm097630828
_cell_length_a     4.90904
_cell_length_b     4.90904
_cell_length_c     9.76015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.20633
_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 0.50000 0.76223 1.00000
  Ce2 Ce 0.50000 0.50000 0.23777 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Ce5 Ce 0.00000 0.50000 0.50000 1.00000
  Ce6 Ce 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.75280 1.00000
  Ho2 Ho 0.00000 0.00000 0.24720 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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