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La3HIr

Alexandria ALEX

Alex-ID: agm073028280 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3HIr
Alex-ID
agm073028280
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
500.79
ų
Cell a
6.7481
Å
Cell b
7.2910
Å
Cell c
10.1787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HIr
La
12.00 · 60.0%
H
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.5652
eV/atom
Corrected total energy
-118.8367
eV
Raw total energy
-118.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
14.4092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

La3Ir La7Ir3 LaH2

Computed at

2024-10-29 01:31:28

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: agm073028280).

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 agm073028280
data_agm073028280
_cell_length_a     6.74806
_cell_length_b     7.29102
_cell_length_c     10.17865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.79260
_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 0.17102 0.16527 0.06635 1.00000
  La2 La 0.82898 0.83473 0.93365 1.00000
  La3 La 0.67102 0.33473 0.93365 1.00000
  La4 La 0.32898 0.66527 0.06635 1.00000
  La5 La 0.32898 0.66527 0.43365 1.00000
  La6 La 0.67102 0.33473 0.56635 1.00000
  La7 La 0.82898 0.83473 0.56635 1.00000
  La8 La 0.17102 0.16527 0.43365 1.00000
  La9 La 0.64869 0.03892 0.25000 1.00000
  La10 La 0.35131 0.96108 0.75000 1.00000
  La11 La 0.14869 0.46108 0.75000 1.00000
  La12 La 0.85131 0.53892 0.25000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.93550 0.12502 0.75000 1.00000
  Ir2 Ir 0.06450 0.87498 0.25000 1.00000
  Ir3 Ir 0.43550 0.37498 0.25000 1.00000
  Ir4 Ir 0.56450 0.62502 0.75000 1.00000
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