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Ce8PH4

Alexandria ALEX

Alex-ID: agm097464282 · Space group: P1 (#1)

Basic Information

Formula
Ce8PH4
Alex-ID
agm097464282
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.41
ų
Cell a
3.7456
Å
Cell b
8.6720
Å
Cell c
8.7270
Å
α angle
64.36
°
β angle
90.13
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PH4
Ce
8.00 · 61.5%
P
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-70.8225
eV
Raw total energy
-70.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
28.6721
Total magnetisation
3.1394
μB

Additional Information

Prototype ID

AB4C8_1476_spg8

Decomposition

CeP Ce CeH2

Computed at

2025-06-16 01:38:34

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: agm097464282).

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 agm097464282
data_agm097464282
_cell_length_a     3.74559
_cell_length_b     8.67197
_cell_length_c     8.72698
_cell_angle_alpha  64.35816
_cell_angle_beta   90.12557
_cell_angle_gamma  88.36313
_cell_volume       255.41270
_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 0.32966 0.16537 0.37381 1.00000
  Ce2 Ce 0.33945 0.71346 0.06059 1.00000
  Ce3 Ce 0.32088 0.58688 0.57928 1.00000
  Ce4 Ce 0.91876 0.14911 0.79149 1.00000
  Ce5 Ce 0.96744 0.84193 0.29743 1.00000
  Ce6 Ce 0.68284 0.45234 0.33227 1.00000
  Ce7 Ce 0.91726 0.36220 0.98986 1.00000
  Ce8 Ce 0.65994 0.80636 0.68754 1.00000
  P1 P 0.43653 0.07783 0.07023 1.00000
  H1 H 0.84694 0.85862 0.90880 1.00000
  H2 H 0.40167 0.55463 0.87618 1.00000
  H3 H 0.83831 0.42644 0.59846 1.00000
  H4 H 0.84031 0.00484 0.43405 1.00000
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