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Na2Sr6HgRh

Alexandria ALEX

Alex-ID: agm004984875 · Space group: Fm-3m (#225)

Basic Information

Formula
Na2Sr6HgRh
Alex-ID
agm004984875
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
464.50
ų
Cell a
8.6961
Å
Cell b
8.6961
Å
Cell c
8.6682
Å
α angle
119.95
°
β angle
119.95
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr6HgRh
Na
2.00 · 20.0%
Sr
6.00 · 60.0%
Hg
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-22.1141
eV
Raw total energy
-22.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr3Rh Sr6Rh Sr4Hg3 Na

Computed at

2022-07-27 05:28:27.703691

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: agm004984875).

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 agm004984875
data_agm004984875
_cell_length_a     8.69614
_cell_length_b     8.69614
_cell_length_c     8.66816
_cell_angle_alpha  119.94850
_cell_angle_beta   119.94828
_cell_angle_gamma  89.93453
_cell_volume       464.50142
_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 0.74994 0.25070 0.50016 1.00000
  Na2 Na 0.25018 0.75047 0.50017 1.00000
  Sr1 Sr 0.76227 0.76293 0.00093 1.00000
  Sr2 Sr 0.76186 0.76232 0.52307 1.00000
  Sr3 Sr 0.23736 0.23773 0.99836 1.00000
  Sr4 Sr 0.76172 0.23855 0.99961 1.00000
  Sr5 Sr 0.23788 0.23844 0.47640 1.00000
  Sr6 Sr 0.23797 0.76210 0.99970 1.00000
  Hg1 Hg 0.49988 0.50035 0.99974 1.00000
  Rh1 Rh 0.99990 0.00035 0.99978 1.00000
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