Navigation

HEAS Data Platform · Materials Science Database

CeNd(YSe2)2

Alexandria ALEX

Alex-ID: agm030858477 · Space group: Imma (#74)

Basic Information

Formula
CeNd(YSe2)2
Alex-ID
agm030858477
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
405.03
ų
Cell a
8.3042
Å
Cell b
8.3042
Å
Cell c
8.3042
Å
α angle
120.04
°
β angle
119.92
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(YSe2)2
Ce
2.00 · 12.5%
Nd
2.00 · 12.5%
Y
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.8020
eV/atom
Corrected total energy
-104.0209
eV
Raw total energy
-104.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.9855
Total magnetisation
2.0162
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

NdY4Se5 Ce2Y3Se5 Nd4YSe5

Computed at

2025-02-12 22:58:22

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: agm030858477).

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 agm030858477
data_agm030858477
_cell_length_a     8.30419
_cell_length_b     8.30419
_cell_length_c     8.30419
_cell_angle_alpha  120.04387
_cell_angle_beta   119.92368
_cell_angle_gamma  90.02813
_cell_volume       405.02515
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75325 0.76185 0.50860 1.00000
  Se2 Se 0.75325 0.24465 0.99140 1.00000
  Se3 Se 0.24675 0.75535 0.00860 1.00000
  Se4 Se 0.24675 0.23815 0.49140 1.00000
  Se5 Se 0.75261 0.24573 0.50688 1.00000
  Se6 Se 0.23885 0.24573 0.99312 1.00000
  Se7 Se 0.76115 0.75427 0.00688 1.00000
  Se8 Se 0.24739 0.75427 0.49312 1.00000
Get direct link