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Ce4HoPa3As8

Alexandria ALEX

Alex-ID: agm050554245 · Space group: R-3m (#166)

Basic Information

Formula
Ce4HoPa3As8
Alex-ID
agm050554245
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.02
ų
Cell a
8.3183
Å
Cell b
8.3183
Å
Cell c
8.3183
Å
α angle
59.79
°
β angle
59.79
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4HoPa3As8
Ce
4.00 · 25.0%
Ho
1.00 · 6.3%
Pa
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.2980
eV/atom
Corrected total energy
-114.7748
eV
Raw total energy
-114.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
30.7592
Total magnetisation
3.4007
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce5PaAs6 CePa4As5 Ho5PaAs6

Computed at

2024-12-02 21:17:40

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: agm050554245).

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 agm050554245
data_agm050554245
_cell_length_a     8.31830
_cell_length_b     8.31830
_cell_length_c     8.31830
_cell_angle_alpha  59.78602
_cell_angle_beta   59.78602
_cell_angle_gamma  59.78602
_cell_volume       405.01721
_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
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.75269 0.25408 0.75269 1.00000
  As2 As 0.25408 0.75269 0.75269 1.00000
  As3 As 0.74712 0.74712 0.74712 1.00000
  As4 As 0.75269 0.75269 0.25408 1.00000
  As5 As 0.24731 0.24731 0.74592 1.00000
  As6 As 0.25288 0.25288 0.25288 1.00000
  As7 As 0.74592 0.24731 0.24731 1.00000
  As8 As 0.24731 0.74592 0.24731 1.00000
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