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Ce3Pr2DyP6

Alexandria ALEX

Alex-ID: agm034688937 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2DyP6
Alex-ID
agm034688937
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.27
ų
Cell a
9.2002
Å
Cell b
9.2002
Å
Cell c
8.2300
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2DyP6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.5232
eV/atom
Corrected total energy
-82.7113
eV
Raw total energy
-82.7113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.5149
Total magnetisation
1.5171
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CePrP2 CeDy2P3 CeP

Computed at

2025-02-28 15:42:16

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: agm034688937).

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 agm034688937
data_agm034688937
_cell_length_a     9.20015
_cell_length_b     9.20015
_cell_length_c     8.22995
_cell_angle_alpha  77.00045
_cell_angle_beta   102.99955
_cell_angle_gamma  154.17480
_cell_volume       295.26907
_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
  Ce2 Ce 0.16620 0.83380 0.33180 1.00000
  Ce3 Ce 0.83380 0.16620 0.66820 1.00000
  Pr1 Pr 0.83354 0.16646 0.16484 1.00000
  Pr2 Pr 0.16646 0.83354 0.83516 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66354 0.33646 0.08941 1.00000
  P2 P 0.66661 0.33339 0.57649 1.00000
  P3 P 0.33646 0.66354 0.91059 1.00000
  P4 P 0.99779 0.00221 0.75031 1.00000
  P5 P 0.00221 0.99779 0.24969 1.00000
  P6 P 0.33339 0.66661 0.42351 1.00000
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