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LaErIr

Alexandria ALEX

Alex-ID: agm005668658 · Space group: P2_1/c (#14)

Basic Information

Formula
LaErIr
Alex-ID
agm005668658
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
365.83
ų
Cell a
7.0926
Å
Cell b
6.5482
Å
Cell c
7.8802
Å
α angle
91.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErIr
La
4.00 · 33.3%
Er
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.6435
eV/atom
Corrected total energy
-81.1266
eV
Raw total energy
-81.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
7.1844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Er5Ir3 Er7Ir3 La7Ir3

Computed at

2023-06-17 19:50:20.293617

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: agm005668658).

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 agm005668658
data_agm005668658
_cell_length_a     7.09256
_cell_length_b     6.54825
_cell_length_c     7.88022
_cell_angle_alpha  91.69733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.82674
_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 0.41820 0.23744 0.88601 1.00000
  La2 La 0.58180 0.76256 0.11399 1.00000
  La3 La 0.91820 0.26256 0.61399 1.00000
  La4 La 0.08180 0.73744 0.38601 1.00000
  Er1 Er 0.92269 0.23840 0.11314 1.00000
  Er2 Er 0.57731 0.73840 0.61314 1.00000
  Er3 Er 0.07731 0.76160 0.88686 1.00000
  Er4 Er 0.42269 0.26160 0.38686 1.00000
  Ir1 Ir 0.25532 0.50405 0.64488 1.00000
  Ir2 Ir 0.74468 0.49595 0.35512 1.00000
  Ir3 Ir 0.24468 0.00405 0.14488 1.00000
  Ir4 Ir 0.75532 0.99595 0.85512 1.00000
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