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CeHo4Th

Alexandria ALEX

Alex-ID: agm003747741 · Space group: C2/m (#12)

Basic Information

Formula
CeHo4Th
Alex-ID
agm003747741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.30
ų
Cell a
5.5224
Å
Cell b
8.8892
Å
Cell c
9.6707
Å
α angle
123.11
°
β angle
90.00
°
γ angle
108.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo4Th
Ce
2.00 · 16.7%
Ho
8.00 · 66.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0670
eV/atom
Corrected total energy
-62.5368
eV
Raw total energy
-62.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
24.0903
Total magnetisation
1.1279
μB

Additional Information

Prototype ID

ABC4_1427_spg12

Decomposition

Ho2Th Ce Ho

Computed at

2022-04-18 09:52:40.069986

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: agm003747741).

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 agm003747741
data_agm003747741
_cell_length_a     5.52242
_cell_length_b     8.88919
_cell_length_c     9.67074
_cell_angle_alpha  123.10975
_cell_angle_beta   90.00000
_cell_angle_gamma  108.09695
_cell_volume       369.29665
_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 0.24891 0.49782 0.43934 1.00000
  Ce2 Ce 0.75109 0.50218 0.56066 1.00000
  Ho1 Ho 0.00608 0.01217 0.17301 1.00000
  Ho2 Ho 0.24937 0.49875 0.09265 1.00000
  Ho3 Ho 0.62505 0.25009 0.11370 1.00000
  Ho4 Ho 0.49429 0.98858 0.66084 1.00000
  Ho5 Ho 0.50571 0.01142 0.33916 1.00000
  Ho6 Ho 0.37495 0.74991 0.88630 1.00000
  Ho7 Ho 0.75063 0.50125 0.90735 1.00000
  Ho8 Ho 0.99392 0.98783 0.82699 1.00000
  Th1 Th 0.12216 0.24432 0.63101 1.00000
  Th2 Th 0.87784 0.75568 0.36899 1.00000
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