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LaSc(H3Ir)2

Alexandria ALEX

Alex-ID: agm007708802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaSc(H3Ir)2
Alex-ID
agm007708802
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.81
ų
Cell a
5.8862
Å
Cell b
6.2645
Å
Cell c
6.2021
Å
α angle
105.53
°
β angle
101.60
°
γ angle
101.62
°

Composition

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

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.6187
eV/atom
Corrected total energy
-109.2120
eV
Raw total energy
-109.2120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
2.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

LaH6Ir ScIr

Computed at

2024-03-05 19:29:22.480894

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: agm007708802).

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 agm007708802
data_agm007708802
_cell_length_a     5.88619
_cell_length_b     6.26448
_cell_length_c     6.20212
_cell_angle_alpha  105.52667
_cell_angle_beta   101.59579
_cell_angle_gamma  101.62140
_cell_volume       207.80970
_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 0.85021 0.24275 0.14973 1.00000
  La2 La 0.14979 0.75725 0.85027 1.00000
  Sc1 Sc 0.40874 0.25037 0.60691 1.00000
  Sc2 Sc 0.59126 0.74963 0.39309 1.00000
  H1 H 0.43718 0.12080 0.90022 1.00000
  H2 H 0.09422 0.38020 0.55984 1.00000
  H3 H 0.56282 0.87920 0.09978 1.00000
  H4 H 0.90578 0.61980 0.44016 1.00000
  H5 H 0.19703 0.02291 0.24225 1.00000
  H6 H 0.79234 0.44301 0.81816 1.00000
  H7 H 0.80297 0.97709 0.75775 1.00000
  H8 H 0.20766 0.55699 0.18184 1.00000
  H9 H 0.51570 0.38100 0.32081 1.00000
  H10 H 0.66799 0.11417 0.44617 1.00000
  H11 H 0.48430 0.61900 0.67919 1.00000
  H12 H 0.33201 0.88583 0.55383 1.00000
  Ir1 Ir 0.06827 0.81497 0.34186 1.00000
  Ir2 Ir 0.67509 0.67248 0.94842 1.00000
  Ir3 Ir 0.93173 0.18503 0.65814 1.00000
  Ir4 Ir 0.32491 0.32752 0.05158 1.00000
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