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LaEr(H3Ir)2

Alexandria ALEX

Alex-ID: agm007708908 · Space group: C2/c (#15)

Basic Information

Formula
LaEr(H3Ir)2
Alex-ID
agm007708908
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.42
ų
Cell a
6.1152
Å
Cell b
6.1152
Å
Cell c
6.4717
Å
α angle
76.84
°
β angle
76.84
°
γ angle
102.22
°

Composition

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

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.6480
eV/atom
Corrected total energy
-106.2614
eV
Raw total energy
-106.2614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
2.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

LaH3Ir ErH3Ir

Computed at

2024-03-05 16:14:52.772724

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: agm007708908).

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 agm007708908
data_agm007708908
_cell_length_a     6.11518
_cell_length_b     6.11518
_cell_length_c     6.47169
_cell_angle_alpha  76.83511
_cell_angle_beta   76.83511
_cell_angle_gamma  102.21672
_cell_volume       220.42007
_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 0.85318 0.14682 0.75000 1.00000
  La2 La 0.14682 0.85318 0.25000 1.00000
  Er1 Er 0.40546 0.59454 0.75000 1.00000
  Er2 Er 0.59454 0.40546 0.25000 1.00000
  H1 H 0.43409 0.91628 0.88379 1.00000
  H2 H 0.08372 0.56591 0.61621 1.00000
  H3 H 0.56591 0.08372 0.11621 1.00000
  H4 H 0.91628 0.43409 0.38379 1.00000
  H5 H 0.17639 0.22207 0.97547 1.00000
  H6 H 0.77793 0.82361 0.52453 1.00000
  H7 H 0.82361 0.77793 0.02453 1.00000
  H8 H 0.22207 0.17639 0.47547 1.00000
  H9 H 0.54443 0.31753 0.62007 1.00000
  H10 H 0.68247 0.45557 0.87993 1.00000
  H11 H 0.45557 0.68247 0.37993 1.00000
  H12 H 0.31753 0.54443 0.12007 1.00000
  Ir1 Ir 0.06044 0.33056 0.18369 1.00000
  Ir2 Ir 0.66944 0.93956 0.31631 1.00000
  Ir3 Ir 0.93956 0.66944 0.81631 1.00000
  Ir4 Ir 0.33056 0.06044 0.68369 1.00000
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