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Ce(Ho3Th)2

Alexandria ALEX

Alex-ID: agm005692805 · Space group: C2/c (#15)

Basic Information

Formula
Ce(Ho3Th)2
Alex-ID
agm005692805
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
568.69
ų
Cell a
6.0771
Å
Cell b
9.8329
Å
Cell c
9.8329
Å
α angle
104.53
°
β angle
90.62
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Ho3Th)2
Ce
2.00 · 11.1%
Ho
12.00 · 66.7%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.1507
eV/atom
Corrected total energy
-93.7864
eV
Raw total energy
-93.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
33.2123
Total magnetisation
-0.7739
μB

Additional Information

Prototype ID

AB2C6_2021_spg15

Decomposition

Ho2Th Ce Ho

Computed at

2023-07-06 18:03:32.045223

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: agm005692805).

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 agm005692805
data_agm005692805
_cell_length_a     6.07711
_cell_length_b     9.83294
_cell_length_c     9.83294
_cell_angle_alpha  104.53330
_cell_angle_beta   90.61934
_cell_angle_gamma  90.61933
_cell_volume       568.68522
_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 0.25000 0.02527 0.97473 1.00000
  Ce2 Ce 0.75000 0.97473 0.02527 1.00000
  Ho1 Ho 0.99167 0.47584 0.67745 1.00000
  Ho2 Ho 0.50833 0.32255 0.52416 1.00000
  Ho3 Ho 0.00833 0.52416 0.32255 1.00000
  Ho4 Ho 0.49167 0.67745 0.47584 1.00000
  Ho5 Ho 0.93010 0.85886 0.37027 1.00000
  Ho6 Ho 0.56990 0.62973 0.14114 1.00000
  Ho7 Ho 0.06990 0.14114 0.62973 1.00000
  Ho8 Ho 0.43010 0.37027 0.85886 1.00000
  Ho9 Ho 0.07505 0.69045 0.01966 1.00000
  Ho10 Ho 0.42495 0.98034 0.30955 1.00000
  Ho11 Ho 0.92495 0.30955 0.98034 1.00000
  Ho12 Ho 0.57505 0.01966 0.69045 1.00000
  Th1 Th 0.54100 0.70235 0.81538 1.00000
  Th2 Th 0.95900 0.18462 0.29765 1.00000
  Th3 Th 0.45900 0.29765 0.18462 1.00000
  Th4 Th 0.04100 0.81538 0.70235 1.00000
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