Navigation

HEAS Data Platform · Materials Science Database

CeHo(ErSe2)2

Alexandria ALEX

Alex-ID: agm044817023 · Space group: Imma (#74)

Basic Information

Formula
CeHo(ErSe2)2
Alex-ID
agm044817023
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
384.93
ų
Cell a
8.1640
Å
Cell b
8.1640
Å
Cell c
8.1640
Å
α angle
120.29
°
β angle
119.65
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo(ErSe2)2
Ce
2.00 · 12.5%
Ho
2.00 · 12.5%
Er
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.7337
eV/atom
Corrected total energy
-94.9397
eV
Raw total energy
-94.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
16.7989
Total magnetisation
1.7758
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

HoEr4Se5 Ho4ErSe5 Ce2ErSe3

Computed at

2025-03-07 12:20:37

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: agm044817023).

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 agm044817023
data_agm044817023
_cell_length_a     8.16400
_cell_length_b     8.16400
_cell_length_c     8.16400
_cell_angle_alpha  120.28594
_cell_angle_beta   119.65123
_cell_angle_gamma  90.05530
_cell_volume       384.93128
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24533 0.24412 0.49879 1.00000
  Se2 Se 0.24533 0.74655 0.00121 1.00000
  Se3 Se 0.75467 0.25345 0.99879 1.00000
  Se4 Se 0.75467 0.75588 0.50121 1.00000
  Se5 Se 0.76026 0.75061 0.00966 1.00000
  Se6 Se 0.24095 0.75061 0.49034 1.00000
  Se7 Se 0.75905 0.24939 0.50966 1.00000
  Se8 Se 0.23974 0.24939 0.99034 1.00000
Get direct link