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Na(TlRh)2

Alexandria ALEX

Alex-ID: agm002935289 · Space group: I4/mmm (#139)

Basic Information

Formula
Na(TlRh)2
Alex-ID
agm002935289
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.88
ų
Cell a
5.0247
Å
Cell b
5.0247
Å
Cell c
5.8041
Å
α angle
64.35
°
β angle
64.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TlRh)2
Na
1.00 · 20.0%
Tl
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-19.8750
eV
Raw total energy
-19.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8528
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

NaTl2 Rh

Computed at

2023-03-26 08:14:34.138411

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: agm002935289).

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 agm002935289
data_agm002935289
_cell_length_a     5.02473
_cell_length_b     5.02473
_cell_length_c     5.80412
_cell_angle_alpha  64.35089
_cell_angle_beta   64.35089
_cell_angle_gamma  90.00000
_cell_volume       115.87609
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.36567 0.36567 0.26867 1.00000
  Rh2 Rh 0.63433 0.63433 0.73133 1.00000
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