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Lu4AgIr3

Alexandria ALEX

Alex-ID: agm098564393 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Lu4AgIr3
Alex-ID
agm098564393
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.28
ų
Cell a
3.3485
Å
Cell b
3.3485
Å
Cell c
14.2056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4AgIr3
Lu
4.00 · 50.0%
Ag
1.00 · 12.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8233
eV/atom
Corrected total energy
-54.1051
eV
Raw total energy
-54.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.1202
Total magnetisation
0.0788
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Lu3AgIr2 LuIr

Computed at

2025-06-30 13:03:48

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: agm098564393).

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 agm098564393
data_agm098564393
_cell_length_a     3.34848
_cell_length_b     3.34848
_cell_length_c     14.20563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.27778
_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
  Lu1 Lu 0.00000 0.00000 0.14525 1.00000
  Lu2 Lu 0.00000 0.00000 0.85475 1.00000
  Lu3 Lu 0.00000 0.00000 0.38091 1.00000
  Lu4 Lu 0.00000 0.00000 0.61909 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.25840 1.00000
  Ir2 Ir 0.50000 0.50000 0.74160 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
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