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Ce2Dy3ErSe6

Alexandria ALEX

Alex-ID: agm034124418 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy3ErSe6
Alex-ID
agm034124418
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.79
ų
Cell a
9.2132
Å
Cell b
9.2132
Å
Cell c
8.2539
Å
α angle
76.47
°
β angle
103.53
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3ErSe6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.7688
eV/atom
Corrected total energy
-72.4113
eV
Raw total energy
-72.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.1905
Total magnetisation
1.9289
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Dy4ErSe5 Ce2ErSe3 CeDy4Se5

Computed at

2024-12-04 11:36:57

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: agm034124418).

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 agm034124418
data_agm034124418
_cell_length_a     9.21319
_cell_length_b     9.21319
_cell_length_c     8.25387
_cell_angle_alpha  76.47300
_cell_angle_beta   103.52700
_cell_angle_gamma  154.31543
_cell_volume       294.78891
_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 0.83161 0.16839 0.16407 1.00000
  Ce2 Ce 0.16839 0.83161 0.83593 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16794 0.83206 0.33302 1.00000
  Dy3 Dy 0.83206 0.16794 0.66698 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33779 0.66221 0.91070 1.00000
  Se2 Se 0.66574 0.33426 0.57549 1.00000
  Se3 Se 0.66221 0.33779 0.08930 1.00000
  Se4 Se 0.99766 0.00234 0.75089 1.00000
  Se5 Se 0.00234 0.99766 0.24911 1.00000
  Se6 Se 0.33426 0.66574 0.42451 1.00000
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