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La5Er3Ir

Alexandria ALEX

Alex-ID: agm072180291 · Space group: C2/m (#12)

Basic Information

Formula
La5Er3Ir
Alex-ID
agm072180291
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.30
ų
Cell a
8.2151
Å
Cell b
8.2151
Å
Cell c
6.4586
Å
α angle
77.37
°
β angle
77.37
°
γ angle
128.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Er3Ir
La
5.00 · 55.6%
Er
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-47.8836
eV
Raw total energy
-47.8836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.8415
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

AB3C5_1094_spg42

Decomposition

Er3Ir La

Computed at

2024-09-24 13:12:55.596067

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: agm072180291).

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 agm072180291
data_agm072180291
_cell_length_a     8.21514
_cell_length_b     8.21514
_cell_length_c     6.45861
_cell_angle_alpha  77.36721
_cell_angle_beta   77.36721
_cell_angle_gamma  128.57569
_cell_volume       294.30233
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.39593 0.11388 0.01994 1.00000
  La3 La 0.60407 0.88612 0.98006 1.00000
  La4 La 0.11388 0.39593 0.01994 1.00000
  La5 La 0.88612 0.60407 0.98006 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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