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Na2Sr4Rh

Alexandria ALEX

Alex-ID: agm005990817 · Space group: C2/m (#12)

Basic Information

Formula
Na2Sr4Rh
Alex-ID
agm005990817
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.45
ų
Cell a
4.3577
Å
Cell b
7.1716
Å
Cell c
10.5641
Å
α angle
108.03
°
β angle
101.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr4Rh
Na
2.00 · 28.6%
Sr
4.00 · 57.1%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-17.4193
eV
Raw total energy
-17.4193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1029_spg12

Decomposition

Sr3Rh Sr6Rh Na

Computed at

2023-10-13 23:05:01

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: agm005990817).

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 agm005990817
data_agm005990817
_cell_length_a     4.35765
_cell_length_b     7.17159
_cell_length_c     10.56408
_cell_angle_alpha  108.03361
_cell_angle_beta   101.90260
_cell_angle_gamma  90.00000
_cell_volume       306.44919
_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 0.24855 0.25701 0.49710 1.00000
  Na2 Na 0.75145 0.74299 0.50290 1.00000
  Sr1 Sr 0.08786 0.75576 0.17571 1.00000
  Sr2 Sr 0.91214 0.24424 0.82429 1.00000
  Sr3 Sr 0.41771 0.75972 0.83541 1.00000
  Sr4 Sr 0.58229 0.24028 0.16459 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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