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Ce4Ho3ThP8

Alexandria ALEX

Alex-ID: agm077628892 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Ho3ThP8
Alex-ID
agm077628892
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.95
ų
Cell a
8.1211
Å
Cell b
8.1211
Å
Cell c
7.0355
Å
α angle
73.24
°
β angle
106.76
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ho3ThP8
Ce
4.00 · 25.0%
Ho
3.00 · 18.8%
Th
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5526
eV/atom
Corrected total energy
-113.0139
eV
Raw total energy
-113.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.0200
Total magnetisation
2.2633
μB

Additional Information

Prototype ID

AB3C4D8_17_spg2

Decomposition

CeHo2P3 Ce3ThP4 Ho5ThP6

Computed at

2025-01-10 02:10:25

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: agm077628892).

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 agm077628892
data_agm077628892
_cell_length_a     8.12109
_cell_length_b     8.12109
_cell_length_c     7.03553
_cell_angle_alpha  73.23559
_cell_angle_beta   106.76441
_cell_angle_gamma  119.98662
_cell_volume       378.94771
_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 0.75195 0.75195 0.50000 1.00000
  Ce2 Ce 0.75009 0.24991 0.49683 1.00000
  Ce3 Ce 0.24991 0.75009 0.50317 1.00000
  Ce4 Ce 0.24805 0.24805 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.37242 0.62758 0.24865 1.00000
  P2 P 0.62758 0.37242 0.75135 1.00000
  P3 P 0.37165 0.12034 0.24744 1.00000
  P4 P 0.62835 0.87966 0.75256 1.00000
  P5 P 0.87966 0.62835 0.24744 1.00000
  P6 P 0.12034 0.37165 0.75256 1.00000
  P7 P 0.87423 0.12577 0.24418 1.00000
  P8 P 0.12577 0.87423 0.75582 1.00000
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