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CePr(NdP2)2

Alexandria ALEX

Alex-ID: agm044922052 · Space group: Imma (#74)

Basic Information

Formula
CePr(NdP2)2
Alex-ID
agm044922052
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
405.90
ų
Cell a
8.3095
Å
Cell b
8.3095
Å
Cell c
8.3095
Å
α angle
119.97
°
β angle
119.96
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(NdP2)2
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5273
eV/atom
Corrected total energy
-108.2416
eV
Raw total energy
-108.2416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.6861
Total magnetisation
0.9052
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeNd5P6 CeNd2P3 CePr5P6

Computed at

2024-12-23 09:12:23

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: agm044922052).

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 agm044922052
data_agm044922052
_cell_length_a     8.30952
_cell_length_b     8.30952
_cell_length_c     8.30952
_cell_angle_alpha  119.97171
_cell_angle_beta   119.96401
_cell_angle_gamma  90.05568
_cell_volume       405.90478
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  P1 P 0.74367 0.74928 0.99439 1.00000
  P2 P 0.25489 0.74928 0.50561 1.00000
  P3 P 0.74511 0.25072 0.49439 1.00000
  P4 P 0.25633 0.25072 0.00561 1.00000
  P5 P 0.74651 0.24794 0.00144 1.00000
  P6 P 0.74651 0.74507 0.49856 1.00000
  P7 P 0.25349 0.25493 0.50144 1.00000
  P8 P 0.25349 0.75206 0.99856 1.00000
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