Navigation

HEAS Data Platform · Materials Science Database

Ce2HoIn3

Alexandria ALEX

Alex-ID: agm018958583 · Space group: Imma (#74)

Basic Information

Formula
Ce2HoIn3
Alex-ID
agm018958583
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
323.14
ų
Cell a
4.8281
Å
Cell b
8.9186
Å
Cell c
8.9187
Å
α angle
62.24
°
β angle
74.63
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoIn3
Ce
4.00 · 33.3%
Ho
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-53.9818
eV
Raw total energy
-53.9818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
25.6971
Total magnetisation
4.6784
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

CeHoIn2 CeIn

Computed at

2025-03-05 05:27:37

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: agm018958583).

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 agm018958583
data_agm018958583
_cell_length_a     4.82805
_cell_length_b     8.91863
_cell_length_c     8.91874
_cell_angle_alpha  62.23762
_cell_angle_beta   74.63407
_cell_angle_gamma  74.63397
_cell_volume       323.14110
_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 0.83080 0.91732 0.91733 1.00000
  Ce2 Ce 0.51073 0.23743 0.23744 1.00000
  Ce3 Ce 0.16920 0.08268 0.08267 1.00000
  Ce4 Ce 0.48927 0.76257 0.76256 1.00000
  Ho1 Ho 0.16340 0.58774 0.58771 1.00000
  Ho2 Ho 0.83660 0.41226 0.41229 1.00000
  In1 In 0.32964 0.17941 0.65885 1.00000
  In2 In 0.67035 0.34116 0.82059 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67036 0.82059 0.34115 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.32965 0.65884 0.17941 1.00000
Get direct link