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Lu5Tl2Ir

Alexandria ALEX

Alex-ID: agm078089101 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Lu5Tl2Ir
Alex-ID
agm078089101
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
407.77
ų
Cell a
4.7292
Å
Cell b
7.0224
Å
Cell c
12.2784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu5Tl2Ir
Lu
10.00 · 62.5%
Tl
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4713
eV/atom
Corrected total energy
-79.9373
eV
Raw total energy
-79.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.3159
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

Lu5Ir2 Lu5Tl4

Computed at

2025-01-12 21:12:00

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: agm078089101).

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 agm078089101
data_agm078089101
_cell_length_a     4.72921
_cell_length_b     7.02236
_cell_length_c     12.27836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.76681
_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 0.32469 0.91926 1.00000
  Lu2 Lu 0.00000 0.67531 0.08074 1.00000
  Lu3 Lu 0.00000 0.82469 0.58074 1.00000
  Lu4 Lu 0.00000 0.17531 0.41926 1.00000
  Lu5 Lu 0.50000 0.86847 0.29085 1.00000
  Lu6 Lu 0.50000 0.13153 0.70915 1.00000
  Lu7 Lu 0.50000 0.36847 0.20915 1.00000
  Lu8 Lu 0.50000 0.63153 0.79085 1.00000
  Lu9 Lu 0.50000 0.00000 0.00000 1.00000
  Lu10 Lu 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.59138 0.33581 1.00000
  Tl2 Tl 0.00000 0.40862 0.66419 1.00000
  Tl3 Tl 0.00000 0.09138 0.16419 1.00000
  Tl4 Tl 0.00000 0.90862 0.83581 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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