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CeDy(ErP2)2

Alexandria ALEX

Alex-ID: agm044259000 · Space group: Imma (#74)

Basic Information

Formula
CeDy(ErP2)2
Alex-ID
agm044259000
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
363.24
ų
Cell a
8.0071
Å
Cell b
8.0071
Å
Cell c
8.0071
Å
α angle
119.91
°
β angle
120.01
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(ErP2)2
Ce
2.00 · 12.5%
Dy
2.00 · 12.5%
Er
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.5865
eV/atom
Corrected total energy
-107.9902
eV
Raw total energy
-107.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.7326
Total magnetisation
0.8198
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeDy2P3 CeEr5P6 CeP

Computed at

2024-12-04 07:53:43

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: agm044259000).

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 agm044259000
data_agm044259000
_cell_length_a     8.00708
_cell_length_b     8.00708
_cell_length_c     8.00708
_cell_angle_alpha  119.90513
_cell_angle_beta   120.00829
_cell_angle_gamma  90.07502
_cell_volume       363.23782
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  P1 P 0.75257 0.24917 0.50339 1.00000
  P2 P 0.24578 0.24917 0.99661 1.00000
  P3 P 0.75422 0.75083 0.00339 1.00000
  P4 P 0.24743 0.75083 0.49661 1.00000
  P5 P 0.75100 0.75263 0.50163 1.00000
  P6 P 0.75100 0.24936 0.99837 1.00000
  P7 P 0.24900 0.75064 0.00163 1.00000
  P8 P 0.24900 0.24737 0.49837 1.00000
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