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CeNd2(DySe2)3

Alexandria ALEX

Alex-ID: agm024565578 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(DySe2)3
Alex-ID
agm024565578
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.87
ų
Cell a
7.1438
Å
Cell b
7.1438
Å
Cell c
7.2630
Å
α angle
80.57
°
β angle
99.43
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(DySe2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Dy
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.7952
eV/atom
Corrected total energy
-71.7755
eV
Raw total energy
-71.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.6456
Total magnetisation
0.9373
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2Dy3Se5 Nd4DySe5 NdDy4Se5

Computed at

2024-12-12 01:18:27

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: agm024565578).

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 agm024565578
data_agm024565578
_cell_length_a     7.14382
_cell_length_b     7.14382
_cell_length_c     7.26296
_cell_angle_alpha  80.56983
_cell_angle_beta   99.43017
_cell_angle_gamma  59.88676
_cell_volume       302.86701
_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
  Nd1 Nd 0.33238 0.33238 0.00000 1.00000
  Nd2 Nd 0.66762 0.66762 0.00000 1.00000
  Dy1 Dy 0.17035 0.17035 0.50000 1.00000
  Dy2 Dy 0.82965 0.82965 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.41816 0.91224 0.26239 1.00000
  Se2 Se 0.24284 0.75716 0.73536 1.00000
  Se3 Se 0.58184 0.08776 0.73761 1.00000
  Se4 Se 0.08776 0.58184 0.26239 1.00000
  Se5 Se 0.75716 0.24284 0.26464 1.00000
  Se6 Se 0.91224 0.41816 0.73761 1.00000
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