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CeHo4P5

Alexandria ALEX

Alex-ID: agm014530210 · Space group: R-3m (#166)

Basic Information

Formula
CeHo4P5
Alex-ID
agm014530210
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.84
ų
Cell a
16.4887
Å
Cell b
16.4887
Å
Cell c
16.4887
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo4P5
Ce
1.00 · 10.0%
Ho
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.5918
eV/atom
Corrected total energy
-67.2149
eV
Raw total energy
-67.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.3942
Total magnetisation
0.5436
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

CeHo2P3 CeHo5P6

Computed at

2025-01-21 19:10:49

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: agm014530210).

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 agm014530210
data_agm014530210
_cell_length_a     16.48867
_cell_length_b     16.48867
_cell_length_c     16.48867
_cell_angle_alpha  13.98420
_cell_angle_beta   13.98420
_cell_angle_gamma  13.98420
_cell_volume       227.83857
_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 0.50000 1.00000
  Ho1 Ho 0.09796 0.09796 0.09796 1.00000
  Ho2 Ho 0.69932 0.69932 0.69932 1.00000
  Ho3 Ho 0.30068 0.30068 0.30068 1.00000
  Ho4 Ho 0.90204 0.90204 0.90204 1.00000
  P1 P 0.60059 0.60059 0.60059 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.39941 0.39941 0.39941 1.00000
  P4 P 0.20101 0.20101 0.20101 1.00000
  P5 P 0.79899 0.79899 0.79899 1.00000
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