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LaCe3(PrP2)4

Alexandria ALEX

Alex-ID: agm078033232 · Space group: R-3m (#166)

Basic Information

Formula
LaCe3(PrP2)4
Alex-ID
agm078033232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.72
ų
Cell a
8.3397
Å
Cell b
8.3397
Å
Cell c
8.3397
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(PrP2)4
La
1.00 · 6.3%
Ce
3.00 · 18.8%
Pr
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.5203
eV/atom
Corrected total energy
-109.4682
eV
Raw total energy
-109.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.6367
Total magnetisation
1.4873
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

CePr2P3 CePrP2 La5CeP6

Computed at

2025-01-10 02:05:26

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: agm078033232).

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 agm078033232
data_agm078033232
_cell_length_a     8.33968
_cell_length_b     8.33968
_cell_length_c     8.33968
_cell_angle_alpha  59.95524
_cell_angle_beta   59.95524
_cell_angle_gamma  59.95524
_cell_volume       409.72445
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.74924 0.24325 0.74924 1.00000
  P2 P 0.25076 0.75675 0.25076 1.00000
  P3 P 0.24325 0.74924 0.74924 1.00000
  P4 P 0.75675 0.25076 0.25076 1.00000
  P5 P 0.74924 0.74924 0.24325 1.00000
  P6 P 0.25076 0.25076 0.75675 1.00000
  P7 P 0.24674 0.24674 0.24674 1.00000
  P8 P 0.75326 0.75326 0.75326 1.00000
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