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Ce5Hf3In

Alexandria ALEX

Alex-ID: agm072359935 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce5Hf3In
Alex-ID
agm072359935
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
256.50
ų
Cell a
5.9113
Å
Cell b
5.9113
Å
Cell c
8.4761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Hf3In
Ce
5.00 · 55.6%
Hf
3.00 · 33.3%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
0.3003
eV/atom
Corrected total energy
-59.5970
eV
Raw total energy
-59.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5030
Total magnetisation
2.1854
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ce2In Ce Hf

Computed at

2025-02-17 18:12:19

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: agm072359935).

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 agm072359935
data_agm072359935
_cell_length_a     5.91129
_cell_length_b     5.91129
_cell_length_c     8.47605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.50056
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.83704 1.00000
  Ce3 Ce 0.33333 0.66667 0.16296 1.00000
  Ce4 Ce 0.33333 0.66667 0.83704 1.00000
  Ce5 Ce 0.66667 0.33333 0.16296 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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