Navigation

HEAS Data Platform · Materials Science Database

Lu4Tl3Rh

Alexandria ALEX

Alex-ID: agm078601637 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu4Tl3Rh
Alex-ID
agm078601637
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.46
ų
Cell a
3.5014
Å
Cell b
3.5014
Å
Cell c
15.7800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4Tl3Rh
Lu
4.00 · 50.0%
Tl
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4618
eV/atom
Corrected total energy
-36.2286
eV
Raw total energy
-36.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
3.8431
Total magnetisation
-0.2696
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

LuTl Lu2TlRh

Computed at

2025-01-10 03:01:55

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: agm078601637).

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 agm078601637
data_agm078601637
_cell_length_a     3.50144
_cell_length_b     3.50144
_cell_length_c     15.78002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.46475
_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 0.50000 0.50000 0.10101 1.00000
  Lu2 Lu 0.50000 0.50000 0.89899 1.00000
  Lu3 Lu 0.50000 0.50000 0.36734 1.00000
  Lu4 Lu 0.50000 0.50000 0.63266 1.00000
  Tl1 Tl 0.00000 0.00000 0.23769 1.00000
  Tl2 Tl 0.00000 0.00000 0.76231 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link