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Ce2Dy3ErP6

Alexandria ALEX

Alex-ID: agm033443396 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy3ErP6
Alex-ID
agm033443396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.66
ų
Cell a
8.9938
Å
Cell b
8.9938
Å
Cell c
8.0499
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3ErP6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.5773
eV/atom
Corrected total energy
-81.6282
eV
Raw total energy
-81.6282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.8376
Total magnetisation
0.8712
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeDy2P3 CeEr5P6 CeP

Computed at

2024-12-04 08:17:21

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: agm033443396).

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 agm033443396
data_agm033443396
_cell_length_a     8.99376
_cell_length_b     8.99376
_cell_length_c     8.04988
_cell_angle_alpha  77.09435
_cell_angle_beta   102.90565
_cell_angle_gamma  154.11907
_cell_volume       276.65892
_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 0.83460 0.16540 0.16891 1.00000
  Ce2 Ce 0.16540 0.83460 0.83109 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83360 0.16640 0.66547 1.00000
  Dy3 Dy 0.16640 0.83360 0.33453 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33413 0.66587 0.41885 1.00000
  P2 P 0.66624 0.33376 0.08495 1.00000
  P3 P 0.66587 0.33413 0.58115 1.00000
  P4 P 0.99942 0.00058 0.74811 1.00000
  P5 P 0.00058 0.99942 0.25189 1.00000
  P6 P 0.33376 0.66624 0.91505 1.00000
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