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NaSr3Rh

Alexandria ALEX

Alex-ID: agm005754987 · Space group: C2/m (#12)

Basic Information

Formula
NaSr3Rh
Alex-ID
agm005754987
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.77
ų
Cell a
6.8679
Å
Cell b
6.8677
Å
Cell c
9.9246
Å
α angle
106.34
°
β angle
95.65
°
γ angle
116.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr3Rh
Na
2.00 · 20.0%
Sr
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.1218
eV/atom
Corrected total energy
-28.6964
eV
Raw total energy
-28.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.0599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5566_spg2

Decomposition

Sr3Rh Na

Computed at

2023-07-04 20:35:20.037843

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: agm005754987).

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 agm005754987
data_agm005754987
_cell_length_a     6.86792
_cell_length_b     6.86770
_cell_length_c     9.92461
_cell_angle_alpha  106.34346
_cell_angle_beta   95.65059
_cell_angle_gamma  116.81212
_cell_volume       386.77137
_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 0.72191 0.22190 0.50000 1.00000
  Na2 Na 0.27809 0.77810 0.50000 1.00000
  Sr1 Sr 0.31202 0.78781 0.09982 1.00000
  Sr2 Sr 0.68798 0.21219 0.90018 1.00000
  Sr3 Sr 0.04215 0.17021 0.21235 1.00000
  Sr4 Sr 0.95785 0.82979 0.78765 1.00000
  Sr5 Sr 0.69279 0.59323 0.28603 1.00000
  Sr6 Sr 0.30721 0.40677 0.71397 1.00000
  Rh1 Rh 0.31081 0.31080 0.00000 1.00000
  Rh2 Rh 0.68919 0.68920 1.00000 1.00000
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