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La4HIr14

Alexandria ALEX

Alex-ID: agm073033656 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
La4HIr14
Alex-ID
agm073033656
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
338.24
ų
Cell a
13.6778
Å
Cell b
13.6778
Å
Cell c
13.6778
Å
α angle
22.84
°
β angle
22.84
°
γ angle
22.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4HIr14
La
4.00 · 21.1%
H
1.00 · 5.3%
Ir
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.4307
eV/atom
Corrected total energy
-155.1876
eV
Raw total energy
-155.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C14_9_spg160

Decomposition

LaIr3 LaH6Ir Ir

Computed at

2024-10-29 02:13:38

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: agm073033656).

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 agm073033656
data_agm073033656
_cell_length_a     13.67785
_cell_length_b     13.67785
_cell_length_c     13.67785
_cell_angle_alpha  22.83758
_cell_angle_beta   22.83758
_cell_angle_gamma  22.83758
_cell_volume       338.24078
_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 0.05025 0.05025 0.05025 1.00000
  La2 La 0.14771 0.14771 0.14771 1.00000
  La3 La 0.85524 0.85524 0.85524 1.00000
  La4 La 0.95043 0.95043 0.95043 1.00000
  H1 H 0.79625 0.79625 0.79625 1.00000
  Ir1 Ir 0.60301 0.11599 0.60301 1.00000
  Ir2 Ir 0.11599 0.60301 0.60301 1.00000
  Ir3 Ir 0.60301 0.60301 0.11599 1.00000
  Ir4 Ir 0.49930 0.49930 0.99954 1.00000
  Ir5 Ir 0.49930 0.99954 0.49930 1.00000
  Ir6 Ir 0.99954 0.49930 0.49930 1.00000
  Ir7 Ir 0.39221 0.39221 0.88924 1.00000
  Ir8 Ir 0.39221 0.88924 0.39221 1.00000
  Ir9 Ir 0.88924 0.39221 0.39221 1.00000
  Ir10 Ir 0.27745 0.27745 0.27745 1.00000
  Ir11 Ir 0.38693 0.38693 0.38693 1.00000
  Ir12 Ir 0.49958 0.49958 0.49958 1.00000
  Ir13 Ir 0.61147 0.61147 0.61147 1.00000
  Ir14 Ir 0.72098 0.72098 0.72098 1.00000
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