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Ce8Hf6In

Alexandria ALEX

Alex-ID: agm072879210 · Space group: C2/m (#12)

Basic Information

Formula
Ce8Hf6In
Alex-ID
agm072879210
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.10
ų
Cell a
5.1960
Å
Cell b
8.1231
Å
Cell c
9.5466
Å
α angle
105.10
°
β angle
90.03
°
γ angle
108.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Hf6In
Ce
8.00 · 53.3%
Hf
6.00 · 40.0%
In
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-109.9754
eV
Raw total energy
-109.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
31.4980
Total magnetisation
0.0487
μB

Additional Information

Prototype ID

AB6C8_664_spg12

Decomposition

Ce2In Ce Hf

Computed at

2024-10-11 10:13:24.177927

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: agm072879210).

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 agm072879210
data_agm072879210
_cell_length_a     5.19596
_cell_length_b     8.12313
_cell_length_c     9.54663
_cell_angle_alpha  105.09832
_cell_angle_beta   90.03349
_cell_angle_gamma  108.62798
_cell_volume       367.09993
_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 0.43896 0.87835 0.77329 1.00000
  Ce2 Ce 0.56104 0.12165 0.22671 1.00000
  Ce3 Ce 0.82499 0.64967 0.15507 1.00000
  Ce4 Ce 0.97757 0.95472 0.63638 1.00000
  Ce5 Ce 0.64700 0.29353 0.96954 1.00000
  Ce6 Ce 0.17501 0.35033 0.84493 1.00000
  Ce7 Ce 0.02243 0.04528 0.36362 1.00000
  Ce8 Ce 0.35300 0.70647 0.03046 1.00000
  Hf1 Hf 0.79623 0.59281 0.77660 1.00000
  Hf2 Hf 0.23236 0.46454 0.56523 1.00000
  Hf3 Hf 0.39514 0.79024 0.41007 1.00000
  Hf4 Hf 0.20377 0.40719 0.22340 1.00000
  Hf5 Hf 0.76764 0.53546 0.43477 1.00000
  Hf6 Hf 0.60486 0.20976 0.58993 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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