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CeDy2YP4

Alexandria ALEX

Alex-ID: agm048415226 · Space group: Imma (#74)

Basic Information

Formula
CeDy2YP4
Alex-ID
agm048415226
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.04
ų
Cell a
8.0492
Å
Cell b
8.0492
Å
Cell c
8.0492
Å
α angle
119.98
°
β angle
119.92
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2YP4
Ce
2.00 · 12.5%
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.5933
eV/atom
Corrected total energy
-111.9804
eV
Raw total energy
-111.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9073
Total magnetisation
0.8250
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeY2P3 CeDy3P4 CeY5P6

Computed at

2025-01-01 03:17:55

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: agm048415226).

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 agm048415226
data_agm048415226
_cell_length_a     8.04919
_cell_length_b     8.04919
_cell_length_c     8.04919
_cell_angle_alpha  119.98222
_cell_angle_beta   119.91515
_cell_angle_gamma  90.08891
_cell_volume       369.04278
_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
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  P1 P 0.75062 0.25014 0.50047 1.00000
  P2 P 0.24967 0.25014 0.99953 1.00000
  P3 P 0.75033 0.74986 0.00047 1.00000
  P4 P 0.24938 0.74986 0.49953 1.00000
  P5 P 0.24975 0.74817 0.99842 1.00000
  P6 P 0.24975 0.25133 0.50158 1.00000
  P7 P 0.75025 0.74867 0.49842 1.00000
  P8 P 0.75025 0.25183 0.00158 1.00000
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