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CeNd3(HoSe2)4

Alexandria ALEX

Alex-ID: agm045181640 · Space group: R-3m (#166)

Basic Information

Formula
CeNd3(HoSe2)4
Alex-ID
agm045181640
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
401.44
ų
Cell a
8.3651
Å
Cell b
8.3651
Å
Cell c
8.3651
Å
α angle
58.68
°
β angle
58.68
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(HoSe2)4
Ce
1.00 · 6.3%
Nd
3.00 · 18.8%
Ho
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.7808
eV/atom
Corrected total energy
-94.9824
eV
Raw total energy
-94.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4369
Total magnetisation
0.9727
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Nd4HoSe5 NdHoSe2 Ce2Ho3Se5

Computed at

2025-01-16 04:57:10

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: agm045181640).

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 agm045181640
data_agm045181640
_cell_length_a     8.36510
_cell_length_b     8.36510
_cell_length_c     8.36510
_cell_angle_alpha  58.68244
_cell_angle_beta   58.68244
_cell_angle_gamma  58.68244
_cell_volume       401.44112
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75441 0.25652 0.75441 1.00000
  Se2 Se 0.75441 0.75441 0.25652 1.00000
  Se3 Se 0.74442 0.74442 0.74442 1.00000
  Se4 Se 0.25652 0.75441 0.75441 1.00000
  Se5 Se 0.74348 0.24559 0.24559 1.00000
  Se6 Se 0.25558 0.25558 0.25558 1.00000
  Se7 Se 0.24559 0.24559 0.74348 1.00000
  Se8 Se 0.24559 0.74348 0.24559 1.00000
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