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Ce3Nd(ZrP2)4

Alexandria ALEX

Alex-ID: agm043908400 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Nd(ZrP2)4
Alex-ID
agm043908400
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
338.51
ų
Cell a
7.8453
Å
Cell b
7.8453
Å
Cell c
7.8453
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd(ZrP2)4
Ce
3.00 · 18.8%
Nd
1.00 · 6.3%
Zr
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.4597
eV/atom
Corrected total energy
-123.4000
eV
Raw total energy
-123.4000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5536
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeZrP2 CeNd5P6 ZrP

Computed at

2025-01-24 23:59:28

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: agm043908400).

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 agm043908400
data_agm043908400
_cell_length_a     7.84526
_cell_length_b     7.84526
_cell_length_c     7.84526
_cell_angle_alpha  59.62279
_cell_angle_beta   59.62279
_cell_angle_gamma  59.62279
_cell_volume       338.50740
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.25832 0.25832 0.75413 1.00000
  P2 P 0.75413 0.25832 0.25832 1.00000
  P3 P 0.24349 0.24349 0.24349 1.00000
  P4 P 0.25832 0.75413 0.25832 1.00000
  P5 P 0.74168 0.24587 0.74168 1.00000
  P6 P 0.75651 0.75651 0.75651 1.00000
  P7 P 0.24587 0.74168 0.74168 1.00000
  P8 P 0.74168 0.74168 0.24587 1.00000
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