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CePr2(DyP2)3

Alexandria ALEX

Alex-ID: agm036543700 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(DyP2)3
Alex-ID
agm036543700
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.99
ų
Cell a
7.0776
Å
Cell b
7.0776
Å
Cell c
7.0662
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(DyP2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Dy
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.5618
eV/atom
Corrected total energy
-80.5143
eV
Raw total energy
-80.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.3784
Total magnetisation
0.3405
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

CeDy5P6 CePr5P6

Computed at

2025-02-25 22:50:17

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: agm036543700).

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 agm036543700
data_agm036543700
_cell_length_a     7.07756
_cell_length_b     7.07756
_cell_length_c     7.06618
_cell_angle_alpha  80.38765
_cell_angle_beta   99.61235
_cell_angle_gamma  60.01444
_cell_volume       288.98725
_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
  Pr1 Pr 0.33369 0.33369 0.00000 1.00000
  Pr2 Pr 0.66631 0.66631 0.00000 1.00000
  Dy1 Dy 0.16773 0.16773 0.50000 1.00000
  Dy2 Dy 0.83227 0.83227 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  P1 P 0.41263 0.91394 0.25842 1.00000
  P2 P 0.24038 0.75962 0.74248 1.00000
  P3 P 0.58737 0.08606 0.74158 1.00000
  P4 P 0.08606 0.58737 0.25842 1.00000
  P5 P 0.75962 0.24038 0.25752 1.00000
  P6 P 0.91394 0.41263 0.74158 1.00000
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