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La2Ce3P4

Alexandria ALEX

Alex-ID: agm005689918 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce3P4
Alex-ID
agm005689918
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.46
ų
Cell a
4.1147
Å
Cell b
7.1366
Å
Cell c
9.3029
Å
α angle
74.98
°
β angle
77.22
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3P4
La
2.00 · 22.2%
Ce
3.00 · 33.3%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-1.3199
eV/atom
Corrected total energy
-61.1748
eV
Raw total energy
-61.1748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.1267
Total magnetisation
3.3734
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

La6P5 CeP Ce

Computed at

2023-06-28 00:43:52.347130

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: agm005689918).

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 agm005689918
data_agm005689918
_cell_length_a     4.11470
_cell_length_b     7.13661
_cell_length_c     9.30288
_cell_angle_alpha  74.98096
_cell_angle_beta   77.22331
_cell_angle_gamma  73.24494
_cell_volume       249.45837
_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
  La1 La 0.60304 0.18776 0.60616 1.00000
  La2 La 0.39696 0.81224 0.39384 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.20556 0.40018 0.18870 1.00000
  Ce3 Ce 0.79444 0.59982 0.81130 1.00000
  P1 P 0.79775 0.10819 0.29632 1.00000
  P2 P 0.20225 0.89181 0.70368 1.00000
  P3 P 0.39879 0.30083 0.90160 1.00000
  P4 P 0.60121 0.69917 0.09840 1.00000
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