Navigation

HEAS Data Platform · Materials Science Database

Ce4HoEr3Sb8

Alexandria ALEX

Alex-ID: agm045986754 · Space group: R-3m (#166)

Basic Information

Formula
Ce4HoEr3Sb8
Alex-ID
agm045986754
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.20
ų
Cell a
8.8482
Å
Cell b
8.8482
Å
Cell c
8.8482
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4HoEr3Sb8
Ce
4.00 · 25.0%
Ho
1.00 · 6.3%
Er
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.0720
eV/atom
Corrected total energy
-92.1341
eV
Raw total energy
-92.1341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5597
Total magnetisation
3.1181
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HoEr3Sb4 CeSb

Computed at

2024-11-08 21:52:07.503270

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: agm045986754).

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 agm045986754
data_agm045986754
_cell_length_a     8.84817
_cell_length_b     8.84817
_cell_length_c     8.84817
_cell_angle_alpha  60.12349
_cell_angle_beta   60.12349
_cell_angle_gamma  60.12349
_cell_volume       491.20078
_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
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24752 0.24752 0.74662 1.00000
  Sb2 Sb 0.24752 0.74662 0.24752 1.00000
  Sb3 Sb 0.25294 0.25294 0.25294 1.00000
  Sb4 Sb 0.74662 0.24752 0.24752 1.00000
  Sb5 Sb 0.25338 0.75248 0.75248 1.00000
  Sb6 Sb 0.74706 0.74706 0.74706 1.00000
  Sb7 Sb 0.75248 0.25338 0.75248 1.00000
  Sb8 Sb 0.75248 0.75248 0.25338 1.00000
Get direct link