La3(H10Ir3)2

Alexandria ALEX

Alex-ID: agm006368686 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

La3(H10Ir3)2

Alex-ID

agm006368686

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

247.51

Å³

Cell a

7.0475

Cell b

7.0475

Cell c

7.0475

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(H10Ir3)2

3.00 · 10.3%

20.00 · 69.0%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.3080

eV/atom

Formation energy

-0.1996

eV/atom

Corrected total energy

-138.5304

Raw total energy

-138.5304

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.5621

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

LaH6Ir Ir H2

Computed at

2025-04-29 15:45:39

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: agm006368686).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006368686
data_agm006368686
_cell_length_a     7.04751
_cell_length_b     7.04751
_cell_length_c     7.04751
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       247.50992
_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 0.75000 0.75000 0.75000 1.00000
  La2 La 0.25000 0.25000 0.25000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  H1 H 0.10831 0.10831 0.67506 1.00000
  H2 H 0.32494 0.89169 0.89169 1.00000
  H3 H 0.83201 0.16799 0.50000 1.00000
  H4 H 0.83201 0.50000 0.50000 1.00000
  H5 H 0.50000 0.16799 0.83201 1.00000
  H6 H 0.10831 0.10831 0.10831 1.00000
  H7 H 0.50000 0.50000 0.83201 1.00000
  H8 H 0.83201 0.50000 0.16799 1.00000
  H9 H 0.50000 0.16799 0.50000 1.00000
  H10 H 0.50000 0.83201 0.16799 1.00000
  H11 H 0.16799 0.50000 0.83201 1.00000
  H12 H 0.50000 0.83201 0.50000 1.00000
  H13 H 0.16799 0.50000 0.50000 1.00000
  H14 H 0.16799 0.83201 0.50000 1.00000
  H15 H 0.10831 0.67506 0.10831 1.00000
  H16 H 0.89169 0.89169 0.32494 1.00000
  H17 H 0.89169 0.32494 0.89169 1.00000
  H18 H 0.89169 0.89169 0.89169 1.00000
  H19 H 0.67506 0.10831 0.10831 1.00000
  H20 H 0.50000 0.50000 0.16799 1.00000
  Ir1 Ir 0.21493 0.21493 0.78507 1.00000
  Ir2 Ir 0.78507 0.78507 0.21493 1.00000
  Ir3 Ir 0.21493 0.78507 0.78507 1.00000
  Ir4 Ir 0.78507 0.21493 0.78507 1.00000
  Ir5 Ir 0.21493 0.78507 0.21493 1.00000
  Ir6 Ir 0.78507 0.21493 0.21493 1.00000

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