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Lu2ScIr3

Alexandria ALEX

Alex-ID: agm095955979 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu2ScIr3
Alex-ID
agm095955979
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.07
ų
Cell a
3.3062
Å
Cell b
3.3062
Å
Cell c
9.9778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2ScIr3
Lu
2.00 · 33.3%
Sc
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.9675
eV/atom
Corrected total energy
-47.7618
eV
Raw total energy
-47.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_750_spg71

Decomposition

LuScIr2 LuIr

Computed at

2025-04-14 00:12:03

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: agm095955979).

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 agm095955979
data_agm095955979
_cell_length_a     3.30621
_cell_length_b     3.30621
_cell_length_c     9.97779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.06760
_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 0.17064 1.00000
  Lu2 Lu 0.00000 0.00000 0.82936 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.34244 1.00000
  Ir2 Ir 0.50000 0.50000 0.65756 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
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