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LaCe2NdP4

Alexandria ALEX

Alex-ID: agm044114594 · Space group: Imma (#74)

Basic Information

Formula
LaCe2NdP4
Alex-ID
agm044114594
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
405.26
ų
Cell a
8.3063
Å
Cell b
8.3063
Å
Cell c
8.3063
Å
α angle
119.98
°
β angle
120.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2NdP4
La
2.00 · 12.5%
Ce
4.00 · 25.0%
Nd
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.5292
eV/atom
Corrected total energy
-110.8812
eV
Raw total energy
-110.8812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
18.5937
Total magnetisation
2.0190
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

CeNdP2 La5CeP6 CeP

Computed at

2025-01-15 23:58:35

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: agm044114594).

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 agm044114594
data_agm044114594
_cell_length_a     8.30627
_cell_length_b     8.30627
_cell_length_c     8.30627
_cell_angle_alpha  119.97658
_cell_angle_beta   120.01522
_cell_angle_gamma  90.00710
_cell_volume       405.25705
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  P1 P 0.25264 0.26139 0.50875 1.00000
  P2 P 0.25264 0.74389 0.99125 1.00000
  P3 P 0.74736 0.25611 0.00875 1.00000
  P4 P 0.74736 0.73861 0.49125 1.00000
  P5 P 0.25089 0.74567 0.50523 1.00000
  P6 P 0.74044 0.74567 0.99477 1.00000
  P7 P 0.25956 0.25433 0.00523 1.00000
  P8 P 0.74911 0.25433 0.49477 1.00000
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