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Tl7Cu4Rh3

Alexandria ALEX

Alex-ID: agm009945604 · Space group: C2/m (#12)

Basic Information

Formula
Tl7Cu4Rh3
Alex-ID
agm009945604
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.65
ų
Cell a
11.6318
Å
Cell b
11.6318
Å
Cell c
11.7058
Å
α angle
61.52
°
β angle
61.52
°
γ angle
15.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7Cu4Rh3
Tl
7.00 · 50.0%
Cu
4.00 · 28.6%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
0.2695
eV/atom
Corrected total energy
-51.4848
eV
Raw total energy
-51.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
6.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_178_spg12

Decomposition

Tl Cu Rh

Computed at

2024-06-24 11:24:16.854506

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: agm009945604).

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 agm009945604
data_agm009945604
_cell_length_a     11.63184
_cell_length_b     11.63184
_cell_length_c     11.70576
_cell_angle_alpha  61.51855
_cell_angle_beta   61.51855
_cell_angle_gamma  15.31241
_cell_volume       366.65037
_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
  Tl1 Tl 0.37584 0.37584 0.16332 1.00000
  Tl2 Tl 0.49474 0.49474 0.22724 1.00000
  Tl3 Tl 0.84308 0.84308 0.71724 1.00000
  Tl4 Tl 0.62416 0.62416 0.83668 1.00000
  Tl5 Tl 0.15692 0.15692 0.28276 1.00000
  Tl6 Tl 0.00000 0.00000 0.50000 1.00000
  Tl7 Tl 0.50526 0.50526 0.77276 1.00000
  Cu1 Cu 0.77976 0.77976 0.14443 1.00000
  Cu2 Cu 0.22024 0.22024 0.85557 1.00000
  Cu3 Cu 0.89620 0.89620 0.93710 1.00000
  Cu4 Cu 0.10380 0.10380 0.06290 1.00000
  Rh1 Rh 0.30412 0.30412 0.94886 1.00000
  Rh2 Rh 0.69588 0.69588 0.05114 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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