Navigation

HEAS Data Platform · Materials Science Database

CeNd2(YP2)3

Alexandria ALEX

Alex-ID: agm030801686 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(YP2)3
Alex-ID
agm030801686
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.57
ų
Cell a
9.1155
Å
Cell b
9.1155
Å
Cell c
8.1567
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(YP2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.5772
eV/atom
Corrected total energy
-86.2539
eV
Raw total energy
-86.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.6091
Total magnetisation
0.4235
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeY5P6 CeNd5P6

Computed at

2025-03-07 06:38:48

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: agm030801686).

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 agm030801686
data_agm030801686
_cell_length_a     9.11547
_cell_length_b     9.11547
_cell_length_c     8.15668
_cell_angle_alpha  76.93785
_cell_angle_beta   103.06215
_cell_angle_gamma  154.13939
_cell_volume       287.56663
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.83329 0.16671 0.66991 1.00000
  Nd2 Nd 0.16671 0.83329 0.33009 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16809 0.83191 0.83617 1.00000
  Y3 Y 0.83191 0.16809 0.16383 1.00000
  P1 P 0.66426 0.33574 0.58795 1.00000
  P2 P 0.66616 0.33384 0.07667 1.00000
  P3 P 0.33574 0.66426 0.41205 1.00000
  P4 P 0.99756 0.00244 0.24792 1.00000
  P5 P 0.00244 0.99756 0.75208 1.00000
  P6 P 0.33384 0.66616 0.92333 1.00000
Get direct link