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Ce8PrH4

Alexandria ALEX

Alex-ID: agm098094448 · Space group: P1 (#1)

Basic Information

Formula
Ce8PrH4
Alex-ID
agm098094448
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.13
ų
Cell a
3.5624
Å
Cell b
9.3761
Å
Cell c
9.5609
Å
α angle
59.18
°
β angle
93.99
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PrH4
Ce
8.00 · 61.5%
Pr
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-67.0845
eV
Raw total energy
-67.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.4455
Total magnetisation
1.9991
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

PrH2 Ce CeH2

Computed at

2025-06-21 19:12:57

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: agm098094448).

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 agm098094448
data_agm098094448
_cell_length_a     3.56242
_cell_length_b     9.37609
_cell_length_c     9.56085
_cell_angle_alpha  59.18248
_cell_angle_beta   93.98630
_cell_angle_gamma  94.88862
_cell_volume       273.13438
_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 0.25624 0.06677 0.34860 1.00000
  Ce2 Ce 0.31047 0.59131 0.08599 1.00000
  Ce3 Ce 0.17098 0.61055 0.67333 1.00000
  Ce4 Ce 0.33291 0.33549 0.67025 1.00000
  Ce5 Ce 0.80314 0.68937 0.37901 1.00000
  Ce6 Ce 0.66542 0.31813 0.35808 1.00000
  Ce7 Ce 0.82454 0.33251 0.01453 1.00000
  Ce8 Ce 0.78805 0.94196 0.72989 1.00000
  Pr1 Pr 0.31276 0.97809 0.03436 1.00000
  H1 H 0.81508 0.13224 0.83377 1.00000
  H2 H 0.75644 0.63276 0.87392 1.00000
  H3 H 0.21188 0.49561 0.37205 1.00000
  H4 H 0.25210 0.87521 0.62622 1.00000
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