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Ce3(NdP2)2

Alexandria ALEX

Alex-ID: agm005689964 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(NdP2)2
Alex-ID
agm005689964
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.77
ų
Cell a
4.0783
Å
Cell b
7.1007
Å
Cell c
9.1672
Å
α angle
75.33
°
β angle
77.15
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NdP2)2
Ce
3.00 · 33.3%
Nd
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.3070
eV/atom
Corrected total energy
-60.7487
eV
Raw total energy
-60.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.2418
Total magnetisation
2.3452
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CeNdP2 CeNdP CeP

Computed at

2023-06-27 23:11:15.950180

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: agm005689964).

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 agm005689964
data_agm005689964
_cell_length_a     4.07834
_cell_length_b     7.10073
_cell_length_c     9.16721
_cell_angle_alpha  75.33020
_cell_angle_beta   77.14750
_cell_angle_gamma  73.31095
_cell_volume       242.77085
_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
  Ce2 Ce 0.20255 0.40007 0.19483 1.00000
  Ce3 Ce 0.79745 0.59993 0.80517 1.00000
  Nd1 Nd 0.60322 0.18809 0.60548 1.00000
  Nd2 Nd 0.39678 0.81191 0.39452 1.00000
  P1 P 0.79794 0.10524 0.29888 1.00000
  P2 P 0.20206 0.89476 0.70112 1.00000
  P3 P 0.39839 0.30131 0.90192 1.00000
  P4 P 0.60161 0.69869 0.09808 1.00000
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