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Ce(HoIn)3

Alexandria ALEX

Alex-ID: agm003547403 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ce(HoIn)3
Alex-ID
agm003547403
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
395.27
ų
Cell a
5.2243
Å
Cell b
9.3469
Å
Cell c
9.3469
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(HoIn)3
Ce
2.00 · 14.3%
Ho
6.00 · 42.9%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-59.9225
eV
Raw total energy
-59.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3120
Total magnetisation
2.2106
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

Ho5In4 Ce2In HoIn

Computed at

2022-03-24 18:13:58.881216

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: agm003547403).

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 agm003547403
data_agm003547403
_cell_length_a     5.22428
_cell_length_b     9.34695
_cell_length_c     9.34695
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.27261
_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 0.25000 0.66667 0.33333 1.00000
  Ce2 Ce 0.75000 0.33333 0.66667 1.00000
  Ho1 Ho 0.25000 0.77042 0.76711 1.00000
  Ho2 Ho 0.25000 0.23289 0.00331 1.00000
  Ho3 Ho 0.25000 0.99669 0.22958 1.00000
  Ho4 Ho 0.75000 0.22958 0.23289 1.00000
  Ho5 Ho 0.75000 0.76711 0.99669 1.00000
  Ho6 Ho 0.75000 0.00331 0.77042 1.00000
  In1 In 0.75000 0.62016 0.54609 1.00000
  In2 In 0.75000 0.45391 0.07407 1.00000
  In3 In 0.75000 0.92593 0.37984 1.00000
  In4 In 0.25000 0.37984 0.45391 1.00000
  In5 In 0.25000 0.54609 0.92593 1.00000
  In6 In 0.25000 0.07407 0.62016 1.00000
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