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LaCe5Ir6

Alexandria ALEX

Alex-ID: agm003677524 · Space group: C2/m (#12)

Basic Information

Formula
LaCe5Ir6
Alex-ID
agm003677524
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.39
ų
Cell a
7.0233
Å
Cell b
7.0282
Å
Cell c
7.0322
Å
α angle
60.02
°
β angle
80.39
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe5Ir6
La
1.00 · 8.3%
Ce
5.00 · 41.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.6812
eV/atom
Corrected total energy
-95.9371
eV
Raw total energy
-95.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CeIr LaIr

Computed at

2022-04-28 04:30:24.143280

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: agm003677524).

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 agm003677524
data_agm003677524
_cell_length_a     7.02335
_cell_length_b     7.02818
_cell_length_c     7.03224
_cell_angle_alpha  60.01910
_cell_angle_beta   80.38775
_cell_angle_gamma  70.47901
_cell_volume       283.39046
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.16522 0.66956 1.00000
  Ce2 Ce 0.00000 0.33255 0.33489 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 1.00000 0.66745 0.66511 1.00000
  Ce5 Ce 0.50000 0.83478 0.33044 1.00000
  Ir1 Ir 0.74514 0.08558 0.34558 1.00000
  Ir2 Ir 0.25486 0.56884 0.34558 1.00000
  Ir3 Ir 0.25803 0.25947 1.00000 1.00000
  Ir4 Ir 0.74197 0.74053 0.00000 1.00000
  Ir5 Ir 0.74514 0.43116 0.65442 1.00000
  Ir6 Ir 0.25486 0.91442 0.65442 1.00000
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