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CeNd2(YSe2)3

Alexandria ALEX

Alex-ID: agm028539734 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(YSe2)3
Alex-ID
agm028539734
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.21
ų
Cell a
7.1571
Å
Cell b
7.1571
Å
Cell c
7.2702
Å
α angle
80.56
°
β angle
99.44
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(YSe2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.8040
eV/atom
Corrected total energy
-77.4589
eV
Raw total energy
-77.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
10.8801
Total magnetisation
0.9517
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

NdY4Se5 Ce2Y3Se5 Nd4YSe5

Computed at

2025-01-03 11:51:07

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: agm028539734).

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 agm028539734
data_agm028539734
_cell_length_a     7.15710
_cell_length_b     7.15710
_cell_length_c     7.27024
_cell_angle_alpha  80.56364
_cell_angle_beta   99.43636
_cell_angle_gamma  59.86905
_cell_volume       304.21071
_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 0.50000 1.00000
  Nd1 Nd 0.33223 0.33223 0.50000 1.00000
  Nd2 Nd 0.66777 0.66777 0.50000 1.00000
  Y1 Y 0.17053 0.17053 0.00000 1.00000
  Y2 Y 0.82947 0.82947 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.41766 0.91246 0.76136 1.00000
  Se2 Se 0.24315 0.75685 0.23636 1.00000
  Se3 Se 0.58234 0.08754 0.23864 1.00000
  Se4 Se 0.08754 0.58234 0.76136 1.00000
  Se5 Se 0.75685 0.24315 0.76364 1.00000
  Se6 Se 0.91246 0.41766 0.23864 1.00000
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