Navigation

HEAS Data Platform · Materials Science Database

Ce3Y(ZrP3)2

Alexandria ALEX

Alex-ID: agm033402719 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y(ZrP3)2
Alex-ID
agm033402719
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.61
ų
Cell a
8.8216
Å
Cell b
8.8216
Å
Cell c
7.9009
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y(ZrP3)2
Ce
3.00 · 25.0%
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.4918
eV/atom
Corrected total energy
-91.7215
eV
Raw total energy
-91.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
11.2506
Total magnetisation
0.1748
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CeY2P3 CeZrP2 CeP

Computed at

2025-03-09 05:31:57

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: agm033402719).

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 agm033402719
data_agm033402719
_cell_length_a     8.82163
_cell_length_b     8.82163
_cell_length_c     7.90093
_cell_angle_alpha  76.99144
_cell_angle_beta   103.00856
_cell_angle_gamma  154.17513
_cell_volume       260.60591
_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 0.00000 1.00000
  Ce2 Ce 0.16537 0.83463 0.33246 1.00000
  Ce3 Ce 0.83463 0.16537 0.66754 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.16869 0.83131 0.83683 1.00000
  Zr2 Zr 0.83131 0.16869 0.16317 1.00000
  P1 P 0.66695 0.33305 0.59769 1.00000
  P2 P 0.32948 0.67052 0.92657 1.00000
  P3 P 0.33305 0.66695 0.40231 1.00000
  P4 P 0.99394 0.00606 0.24897 1.00000
  P5 P 0.00606 0.99394 0.75103 1.00000
  P6 P 0.67052 0.32948 0.07343 1.00000
Get direct link