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NaSr4Rh

Alexandria ALEX

Alex-ID: agm003746068 · Space group: C2/c (#15)

Basic Information

Formula
NaSr4Rh
Alex-ID
agm003746068
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
557.49
ų
Cell a
7.4560
Å
Cell b
9.3935
Å
Cell c
9.7384
Å
α angle
113.46
°
β angle
106.07
°
γ angle
102.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr4Rh
Na
2.00 · 16.7%
Sr
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.0686
eV/atom
Corrected total energy
-31.6800
eV
Raw total energy
-31.6800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
7.5587
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1240_spg15

Decomposition

Sr3Rh Sr6Rh Na

Computed at

2022-04-18 17:52:50.817201

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: agm003746068).

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 agm003746068
data_agm003746068
_cell_length_a     7.45596
_cell_length_b     9.39351
_cell_length_c     9.73837
_cell_angle_alpha  113.46270
_cell_angle_beta   106.06969
_cell_angle_gamma  102.69718
_cell_volume       557.48851
_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 0.35143 0.60143 0.20287 1.00000
  Na2 Na 0.64857 0.39857 0.79713 1.00000
  Sr1 Sr 0.27606 0.94995 0.59077 1.00000
  Sr2 Sr 0.06538 0.86603 0.10322 1.00000
  Sr3 Sr 0.18529 0.35918 0.40923 1.00000
  Sr4 Sr 0.46216 0.76281 0.89678 1.00000
  Sr5 Sr 0.72394 0.05005 0.40923 1.00000
  Sr6 Sr 0.81471 0.64082 0.59077 1.00000
  Sr7 Sr 0.93462 0.13397 0.89678 1.00000
  Sr8 Sr 0.53784 0.23719 0.10322 1.00000
  Rh1 Rh 0.82800 0.07800 0.15600 1.00000
  Rh2 Rh 0.17200 0.92200 0.84400 1.00000
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