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LaCe4P5

Alexandria ALEX

Alex-ID: agm064899178 · Space group: I4/mmm (#139)

Basic Information

Formula
LaCe4P5
Alex-ID
agm064899178
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.63
ų
Cell a
14.8944
Å
Cell b
14.8944
Å
Cell c
14.8944
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe4P5
La
1.00 · 10.0%
Ce
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.4991
eV/atom
Corrected total energy
-70.7028
eV
Raw total energy
-70.7028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.5275
Total magnetisation
2.6197
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

La5CeP6 CeP

Computed at

2024-11-16 21:55:27.225272

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: agm064899178).

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 agm064899178
data_agm064899178
_cell_length_a     14.89440
_cell_length_b     14.89440
_cell_length_c     14.89440
_cell_angle_alpha  164.04471
_cell_angle_beta   164.04471
_cell_angle_gamma  22.63831
_cell_volume       249.62860
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.39912 0.39912 0.00000 1.00000
  Ce2 Ce 0.79931 0.79931 0.00000 1.00000
  Ce3 Ce 0.20069 0.20069 0.00000 1.00000
  Ce4 Ce 0.60088 0.60088 0.00000 1.00000
  P1 P 0.10230 0.10230 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.89770 0.89770 0.00000 1.00000
  P4 P 0.29977 0.29977 0.00000 1.00000
  P5 P 0.70023 0.70023 0.00000 1.00000
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