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La5(HfH)2

Alexandria ALEX

Alex-ID: agm006516670 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
La5(HfH)2
Alex-ID
agm006516670
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
496.98
ų
Cell a
10.2791
Å
Cell b
10.2791
Å
Cell c
10.2791
Å
α angle
139.99
°
β angle
133.91
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(HfH)2
La
10.00 · 55.6%
Hf
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3703
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-99.7534
eV
Raw total energy
-99.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_144_spg8

Decomposition

La Hf LaH2

Computed at

2024-06-24 12:03:40.485283

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: agm006516670).

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 agm006516670
data_agm006516670
_cell_length_a     10.27906
_cell_length_b     10.27906
_cell_length_c     10.27906
_cell_angle_alpha  139.98860
_cell_angle_beta   133.91220
_cell_angle_gamma  62.64698
_cell_volume       496.97551
_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 0.21582 0.69154 0.97187 1.00000
  La2 La 0.78418 0.75605 0.47573 1.00000
  La3 La 0.21967 0.19154 0.47573 1.00000
  La4 La 0.78033 0.25605 0.97187 1.00000
  La5 La 0.57176 0.11627 0.39924 1.00000
  La6 La 0.42824 0.82748 0.54451 1.00000
  La7 La 0.21703 0.61627 0.54451 1.00000
  La8 La 0.78297 0.32748 0.39924 1.00000
  La9 La 0.88132 0.67920 0.06052 1.00000
  La10 La 0.11868 0.17920 0.79788 1.00000
  Hf1 Hf 0.53751 0.56101 0.93001 1.00000
  Hf2 Hf 0.46249 0.39249 0.02349 1.00000
  Hf3 Hf 0.13100 0.06101 0.02349 1.00000
  Hf4 Hf 0.86900 0.89249 0.93001 1.00000
  H1 H 0.50000 0.97432 0.47432 1.00000
  H2 H 0.00000 0.47432 0.47432 1.00000
  H3 H 0.84659 0.33763 0.68423 1.00000
  H4 H 0.15341 0.83763 0.49104 1.00000
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