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LaMg(H3Ir)2

Alexandria ALEX

Alex-ID: agm007997489 · Space group: Cmcm (#63)

Basic Information

Formula
LaMg(H3Ir)2
Alex-ID
agm007997489
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.57
ų
Cell a
7.2372
Å
Cell b
7.2372
Å
Cell c
4.4741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg(H3Ir)2
La
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.5176
eV/atom
Corrected total energy
-97.7179
eV
Raw total energy
-97.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2741
eV
DOS at Fermi level
3.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1245_spg15

Decomposition

LaH6Ir MgIr

Computed at

2024-03-21 07:12:16

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: agm007997489).

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 agm007997489
data_agm007997489
_cell_length_a     7.23725
_cell_length_b     7.23725
_cell_length_c     4.47410
_cell_angle_alpha  90.00319
_cell_angle_beta   90.00319
_cell_angle_gamma  117.12695
_cell_volume       208.56513
_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 0.33505 0.66495 0.25000 1.00000
  La2 La 0.66495 0.33505 0.75000 1.00000
  Mg1 Mg 0.91461 0.08539 0.25000 1.00000
  Mg2 Mg 0.08539 0.91461 0.75000 1.00000
  H1 H 0.36777 0.00704 0.49968 1.00000
  H2 H 0.99296 0.63223 0.00032 1.00000
  H3 H 0.63223 0.99296 0.50032 1.00000
  H4 H 0.00704 0.36777 0.99968 1.00000
  H5 H 0.34614 0.34621 0.50004 1.00000
  H6 H 0.65379 0.65386 0.99996 1.00000
  H7 H 0.65386 0.65379 0.49996 1.00000
  H8 H 0.34621 0.34614 0.00004 1.00000
  H9 H 0.36791 0.00713 0.00048 1.00000
  H10 H 0.99287 0.63209 0.49952 1.00000
  H11 H 0.63209 0.99287 0.99952 1.00000
  H12 H 0.00713 0.36791 0.50048 1.00000
  Ir1 Ir 0.13887 0.30885 0.75006 1.00000
  Ir2 Ir 0.69115 0.86113 0.74994 1.00000
  Ir3 Ir 0.86113 0.69115 0.24994 1.00000
  Ir4 Ir 0.30885 0.13887 0.25006 1.00000
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