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La2H5Ir2

Alexandria ALEX

Alex-ID: agm006281122 · Space group: P-1 (#2)

Basic Information

Formula
La2H5Ir2
Alex-ID
agm006281122
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.65
ų
Cell a
4.4244
Å
Cell b
4.3182
Å
Cell c
6.5190
Å
α angle
85.98
°
β angle
100.55
°
γ angle
95.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2H5Ir2
La
2.00 · 22.2%
H
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.5721
eV/atom
Corrected total energy
-48.9242
eV
Raw total energy
-48.9242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1590_spg12

Decomposition

La2H5 LaH3Ir LaIr2

Computed at

2024-02-21 11:52:57

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: agm006281122).

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 agm006281122
data_agm006281122
_cell_length_a     4.42435
_cell_length_b     4.31816
_cell_length_c     6.51901
_cell_angle_alpha  85.98269
_cell_angle_beta   100.54613
_cell_angle_gamma  95.80116
_cell_volume       121.64581
_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 0.68777 0.25207 0.27477 1.00000
  La2 La 0.31223 0.74793 0.72523 1.00000
  H1 H 0.52480 0.26663 0.90349 1.00000
  H2 H 0.47520 0.73337 0.09651 1.00000
  H3 H 0.93044 0.77375 0.38894 1.00000
  H4 H 0.06956 0.22625 0.61106 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.18445 0.76674 0.22481 1.00000
  Ir2 Ir 0.81555 0.23326 0.77519 1.00000
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