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NaTl(H4Rh)2

Alexandria ALEX

Alex-ID: agm007195243 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NaTl(H4Rh)2
Alex-ID
agm007195243
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
130.06
ų
Cell a
6.0902
Å
Cell b
6.0902
Å
Cell c
6.0902
Å
α angle
52.10
°
β angle
52.10
°
γ angle
52.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl(H4Rh)2
Na
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-45.4620
eV
Raw total energy
-45.4620
eV

Electronic Structure

Indirect band gap
0.5008
eV
Direct band gap
0.7895
eV
DOS at Fermi level
0.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1186_spg1

Decomposition

TlH3 Na(H3Rh)2 Tl

Computed at

2024-01-28 16:33:26.948264

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: agm007195243).

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 agm007195243
data_agm007195243
_cell_length_a     6.09022
_cell_length_b     6.09022
_cell_length_c     6.09022
_cell_angle_alpha  52.09809
_cell_angle_beta   52.09809
_cell_angle_gamma  52.09809
_cell_volume       130.06322
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.22377 0.22377 0.22377 1.00000
  H2 H 0.33897 0.95961 0.56422 1.00000
  H3 H 0.77623 0.77623 0.77623 1.00000
  H4 H 0.56422 0.33897 0.95961 1.00000
  H5 H 0.43578 0.66103 0.04039 1.00000
  H6 H 0.95961 0.56422 0.33897 1.00000
  H7 H 0.04039 0.43578 0.66103 1.00000
  H8 H 0.66103 0.04039 0.43578 1.00000
  Rh1 Rh 0.32618 0.32618 0.32618 1.00000
  Rh2 Rh 0.67382 0.67382 0.67382 1.00000
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