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CeHo2In3

Alexandria ALEX

Alex-ID: agm012514031 · Space group: Cmmm (#65)

Basic Information

Formula
CeHo2In3
Alex-ID
agm012514031
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.09
ų
Cell a
7.7287
Å
Cell b
7.7287
Å
Cell c
8.9227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2In3
Ce
2.00 · 16.7%
Ho
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-51.6161
eV
Raw total energy
-51.6161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
17.9626
Total magnetisation
2.5705
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

CeHoIn2 CeHo3In4

Computed at

2025-01-04 09:46:46

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: agm012514031).

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 agm012514031
data_agm012514031
_cell_length_a     7.72870
_cell_length_b     7.72870
_cell_length_c     8.92268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.08880
_cell_volume       320.09306
_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 0.32788 0.67212 0.00000 1.00000
  Ce2 Ce 0.67212 0.32788 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.33265 0.66735 0.50000 1.00000
  Ho4 Ho 0.66735 0.33265 0.50000 1.00000
  In1 In 0.83664 0.16336 0.74371 1.00000
  In2 In 0.50000 0.50000 0.25262 1.00000
  In3 In 0.16336 0.83664 0.25629 1.00000
  In4 In 0.83664 0.16336 0.25629 1.00000
  In5 In 0.16336 0.83664 0.74371 1.00000
  In6 In 0.50000 0.50000 0.74738 1.00000
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