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CeNd3(SmP2)4

Alexandria ALEX

Alex-ID: agm044167304 · Space group: R-3m (#166)

Basic Information

Formula
CeNd3(SmP2)4
Alex-ID
agm044167304
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
397.69
ų
Cell a
8.2517
Å
Cell b
8.2517
Å
Cell c
8.2517
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(SmP2)4
Ce
1.00 · 6.3%
Nd
3.00 · 18.8%
Sm
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.5524
eV/atom
Corrected total energy
-107.2627
eV
Raw total energy
-107.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0138
Total magnetisation
0.4232
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3SmP4 CeSm5P6 CeNd5P6

Computed at

2024-12-09 10:13:04

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: agm044167304).

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 agm044167304
data_agm044167304
_cell_length_a     8.25169
_cell_length_b     8.25169
_cell_length_c     8.25169
_cell_angle_alpha  60.04339
_cell_angle_beta   60.04339
_cell_angle_gamma  60.04339
_cell_volume       397.68688
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  P1 P 0.75436 0.24802 0.24802 1.00000
  P2 P 0.24802 0.75436 0.24802 1.00000
  P3 P 0.24880 0.24880 0.24880 1.00000
  P4 P 0.24802 0.24802 0.75436 1.00000
  P5 P 0.75198 0.75198 0.24564 1.00000
  P6 P 0.75120 0.75120 0.75120 1.00000
  P7 P 0.75198 0.24564 0.75198 1.00000
  P8 P 0.24564 0.75198 0.75198 1.00000
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