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NaTl4Rh

Alexandria ALEX

Alex-ID: agm005809008 · Space group: C2/c (#15)

Basic Information

Formula
NaTl4Rh
Alex-ID
agm005809008
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.72
ų
Cell a
5.7134
Å
Cell b
7.8225
Å
Cell c
7.8225
Å
α angle
106.97
°
β angle
100.69
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl4Rh
Na
2.00 · 16.7%
Tl
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-36.3140
eV
Raw total energy
-36.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

NaTl2 Tl Rh

Computed at

2023-07-30 18:04:31.670943

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: agm005809008).

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 agm005809008
data_agm005809008
_cell_length_a     5.71339
_cell_length_b     7.82253
_cell_length_c     7.82253
_cell_angle_alpha  106.96845
_cell_angle_beta   100.69422
_cell_angle_gamma  100.69423
_cell_volume       317.71758
_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 0.75000 0.60920 0.39080 1.00000
  Na2 Na 0.25000 0.39080 0.60920 1.00000
  Tl1 Tl 0.86451 0.64625 0.82038 1.00000
  Tl2 Tl 0.07612 0.93300 0.29452 1.00000
  Tl3 Tl 0.63549 0.17962 0.35375 1.00000
  Tl4 Tl 0.42388 0.70548 0.06700 1.00000
  Tl5 Tl 0.57612 0.29452 0.93300 1.00000
  Tl6 Tl 0.36451 0.82038 0.64625 1.00000
  Tl7 Tl 0.92388 0.06700 0.70548 1.00000
  Tl8 Tl 0.13549 0.35375 0.17962 1.00000
  Rh1 Rh 0.25000 0.00962 0.99038 1.00000
  Rh2 Rh 0.75000 0.99038 0.00962 1.00000
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