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Na2SnB2Rh5

Alexandria ALEX

Alex-ID: agm005137181 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2SnB2Rh5
Alex-ID
agm005137181
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
284.94
ų
Cell a
2.9413
Å
Cell b
9.8426
Å
Cell c
9.8426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnB2Rh5
Na
4.00 · 20.0%
Sn
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2950
eV/atom
Corrected total energy
-119.4061
eV
Raw total energy
-119.4061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

NaSnRh NaB2Rh3 Sn2BRh6 Na

Computed at

2022-07-14 13:49:03.496488

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: agm005137181).

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 agm005137181
data_agm005137181
_cell_length_a     2.94132
_cell_length_b     9.84259
_cell_length_c     9.84259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.94494
_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 0.67763 0.17763 1.00000
  Na2 Na 0.00000 0.32237 0.82237 1.00000
  Na3 Na 0.00000 0.17763 0.32237 1.00000
  Na4 Na 0.00000 0.82237 0.67763 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12119 0.62119 1.00000
  B2 B 0.00000 0.87881 0.37881 1.00000
  B3 B 0.00000 0.62119 0.87881 1.00000
  B4 B 0.00000 0.37881 0.12119 1.00000
  Rh1 Rh 0.50000 0.22631 0.06932 1.00000
  Rh2 Rh 0.50000 0.77369 0.93068 1.00000
  Rh3 Rh 0.50000 0.06932 0.77369 1.00000
  Rh4 Rh 0.50000 0.72631 0.43068 1.00000
  Rh5 Rh 0.50000 0.93068 0.22631 1.00000
  Rh6 Rh 0.50000 0.27369 0.56932 1.00000
  Rh7 Rh 0.50000 0.56932 0.72631 1.00000
  Rh8 Rh 0.50000 0.43068 0.27369 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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