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LaHfSiH

Alexandria ALEX

Alex-ID: agm007498112 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaHfSiH
Alex-ID
agm007498112
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
154.01
ų
Cell a
4.2531
Å
Cell b
4.2531
Å
Cell c
8.5141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHfSiH
La
2.00 · 25.0%
Hf
2.00 · 25.0%
Si
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.6658
eV/atom
Corrected total energy
-52.4140
eV
Raw total energy
-52.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.3853
Total magnetisation
0.2434
μB

Additional Information

Prototype ID

ABCD_1452_spg31

Decomposition

Hf2Si LaH2 LaSi

Computed at

2024-05-04 05:19:42.532267

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: agm007498112).

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 agm007498112
data_agm007498112
_cell_length_a     4.25314
_cell_length_b     4.25314
_cell_length_c     8.51409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.01313
_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 0.00000 0.50000 0.85568 1.00000
  La2 La 0.50000 0.00000 0.14432 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.70709 1.00000
  Si2 Si 0.00000 0.50000 0.29291 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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