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Ce4DyP5

Alexandria ALEX

Alex-ID: agm064513985 · Space group: Immm (#71)

Basic Information

Formula
Ce4DyP5
Alex-ID
agm064513985
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.95
ų
Cell a
10.7788
Å
Cell b
10.7788
Å
Cell c
10.7788
Å
α angle
158.22
°
β angle
149.00
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4DyP5
Ce
4.00 · 40.0%
Dy
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.5183
eV/atom
Corrected total energy
-70.5719
eV
Raw total energy
-70.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
16.7984
Total magnetisation
2.3745
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CeDy2P3 CeP

Computed at

2024-12-11 21:59:13

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: agm064513985).

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 agm064513985
data_agm064513985
_cell_length_a     10.77883
_cell_length_b     10.77883
_cell_length_c     10.77883
_cell_angle_alpha  158.22405
_cell_angle_beta   148.99778
_cell_angle_gamma  38.20629
_cell_volume       238.95243
_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 0.40066 0.90066 0.50000 1.00000
  Ce2 Ce 0.80105 0.30105 0.50000 1.00000
  Ce3 Ce 0.19895 0.69895 0.50000 1.00000
  Ce4 Ce 0.59934 0.09934 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  P1 P 0.09860 0.09860 0.00000 1.00000
  P2 P 0.30007 0.30007 0.00000 1.00000
  P3 P 0.69993 0.69993 0.00000 1.00000
  P4 P 0.50000 0.50000 0.00000 1.00000
  P5 P 0.90140 0.90140 0.00000 1.00000
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