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Ce3PaP4

Alexandria ALEX

Alex-ID: agm052353643 · Space group: P2/c (#13)

Basic Information

Formula
Ce3PaP4
Alex-ID
agm052353643
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
376.31
ų
Cell a
7.0222
Å
Cell b
8.1015
Å
Cell c
7.0160
Å
α angle
90.00
°
β angle
109.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PaP4
Ce
6.00 · 37.5%
Pa
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.4563
eV/atom
Corrected total energy
-121.1796
eV
Raw total energy
-121.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.8748
Total magnetisation
2.3837
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Ce2PaP3 CeP

Computed at

2024-12-06 02:41:21

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: agm052353643).

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 agm052353643
data_agm052353643
_cell_length_a     7.02224
_cell_length_b     8.10150
_cell_length_c     7.01598
_cell_angle_alpha  90.00000
_cell_angle_beta   109.47414
_cell_angle_gamma  90.00000
_cell_volume       376.30988
_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 0.00000 0.62479 0.75000 1.00000
  Ce2 Ce 0.00000 0.37521 0.25000 1.00000
  Ce3 Ce 0.50000 0.37511 0.75000 1.00000
  Ce4 Ce 0.50000 0.87525 0.75000 1.00000
  Ce5 Ce 0.50000 0.62489 0.25000 1.00000
  Ce6 Ce 0.50000 0.12475 0.25000 1.00000
  Pa1 Pa 0.00000 0.12472 0.75000 1.00000
  Pa2 Pa 0.00000 0.87528 0.25000 1.00000
  P1 P 0.24600 0.37027 0.99528 1.00000
  P2 P 0.24204 0.12128 0.50038 1.00000
  P3 P 0.24600 0.62973 0.49528 1.00000
  P4 P 0.24204 0.87872 0.00038 1.00000
  P5 P 0.75796 0.12128 0.99962 1.00000
  P6 P 0.75400 0.37027 0.50472 1.00000
  P7 P 0.75796 0.87872 0.49962 1.00000
  P8 P 0.75400 0.62973 0.00472 1.00000
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