Navigation

HEAS Data Platform · Materials Science Database

La4HIr2

Alexandria ALEX

Alex-ID: agm005905967 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
La4HIr2
Alex-ID
agm005905967
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
795.55
ų
Cell a
8.2500
Å
Cell b
8.2478
Å
Cell c
14.3177
Å
α angle
106.75
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4HIr2
La
16.00 · 57.1%
H
4.00 · 14.3%
Ir
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.6317
eV/atom
Corrected total energy
-180.3733
eV
Raw total energy
-180.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.6563
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB2C4_14_spg62

Decomposition

La2Ir La5Ir3 LaH2

Computed at

2023-07-11 12:59:41.084557

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: agm005905967).

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 agm005905967
data_agm005905967
_cell_length_a     8.24998
_cell_length_b     8.24777
_cell_length_c     14.31768
_cell_angle_alpha  106.75271
_cell_angle_beta   89.99832
_cell_angle_gamma  120.00691
_cell_volume       795.54797
_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 0.37108 0.75253 0.12345 1.00000
  La2 La 0.87075 0.75281 0.62356 1.00000
  La3 La 0.12925 0.24719 0.37644 1.00000
  La4 La 0.62892 0.24747 0.87655 1.00000
  La5 La 0.12913 0.75801 0.37652 1.00000
  La6 La 0.62890 0.75804 0.87653 1.00000
  La7 La 0.62635 0.75259 0.37922 1.00000
  La8 La 0.12625 0.75261 0.87923 1.00000
  La9 La 0.88209 0.75282 0.12355 1.00000
  La10 La 0.38144 0.75253 0.62346 1.00000
  La11 La 0.87375 0.24739 0.12077 1.00000
  La12 La 0.37365 0.24741 0.62078 1.00000
  La13 La 0.37110 0.24196 0.12347 1.00000
  La14 La 0.87087 0.24199 0.62348 1.00000
  La15 La 0.61856 0.24747 0.37654 1.00000
  La16 La 0.11791 0.24718 0.87645 1.00000
  H1 H 0.93755 0.37447 0.31182 1.00000
  H2 H 0.43692 0.37447 0.81182 1.00000
  H3 H 0.56308 0.62553 0.18818 1.00000
  H4 H 0.06245 0.62553 0.68818 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.25047 0.00003 0.25003 1.00000
  Ir6 Ir 0.74953 0.99997 0.74997 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link