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La2Ce5Hf2

Alexandria ALEX

Alex-ID: agm008945342 · Space group: P-1 (#2)

Basic Information

Formula
La2Ce5Hf2
Alex-ID
agm008945342
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.54
ų
Cell a
3.3031
Å
Cell b
8.4259
Å
Cell c
9.3839
Å
α angle
105.96
°
β angle
86.23
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce5Hf2
La
2.00 · 22.2%
Ce
5.00 · 55.6%
Hf
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.1592
eV/atom
Corrected total energy
-57.9980
eV
Raw total energy
-57.9980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7613
Total magnetisation
0.5235
μB

Additional Information

Prototype ID

A2B2C5_328_spg12

Decomposition

La Ce Hf

Computed at

2024-05-29 15:45:22.346547

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: agm008945342).

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 agm008945342
data_agm008945342
_cell_length_a     3.30309
_cell_length_b     8.42595
_cell_length_c     9.38386
_cell_angle_alpha  105.96399
_cell_angle_beta   86.22738
_cell_angle_gamma  90.50803
_cell_volume       250.54034
_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
  La1 La 0.71094 0.31686 0.88908 1.00000
  La2 La 0.28906 0.68314 0.11092 1.00000
  Ce1 Ce 0.67544 0.69246 0.74211 1.00000
  Ce2 Ce 0.32456 0.30754 0.25789 1.00000
  Ce3 Ce 0.24191 0.34562 0.56552 1.00000
  Ce4 Ce 0.75809 0.65438 0.43448 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.23292 0.98905 0.63965 1.00000
  Hf2 Hf 0.76708 0.01095 0.36035 1.00000
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