Navigation

HEAS Data Platform · Materials Science Database

CeHo2Sb3

Alexandria ALEX

Alex-ID: agm034761582 · Space group: C2/m (#12)

Basic Information

Formula
CeHo2Sb3
Alex-ID
agm034761582
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.26
ų
Cell a
9.8585
Å
Cell b
9.8585
Å
Cell c
8.8260
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2Sb3
Ce
2.00 · 16.7%
Ho
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.0884
eV/atom
Corrected total energy
-67.9771
eV
Raw total energy
-67.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
14.4072
Total magnetisation
1.5278
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

CeHo2Sb3

Computed at

2024-12-06 04:29:14

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: agm034761582).

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 agm034761582
data_agm034761582
_cell_length_a     9.85850
_cell_length_b     9.85850
_cell_length_c     8.82604
_cell_angle_alpha  77.03135
_cell_angle_beta   102.96865
_cell_angle_gamma  154.12759
_cell_volume       364.25953
_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 0.83449 0.16551 0.66846 1.00000
  Ce2 Ce 0.16551 0.83449 0.33154 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.83282 0.16718 0.16589 1.00000
  Ho3 Ho 0.16718 0.83282 0.83411 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33376 0.66624 0.92210 1.00000
  Sb2 Sb 0.66534 0.33466 0.58730 1.00000
  Sb3 Sb 0.66624 0.33376 0.07790 1.00000
  Sb4 Sb 0.99787 0.00213 0.24896 1.00000
  Sb5 Sb 0.00213 0.99787 0.75104 1.00000
  Sb6 Sb 0.33466 0.66534 0.41270 1.00000
Get direct link