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Sr7(HRh)2

Alexandria ALEX

Alex-ID: agm006312005 · Space group: C2/m (#12)

Basic Information

Formula
Sr7(HRh)2
Alex-ID
agm006312005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.82
ų
Cell a
8.1700
Å
Cell b
8.1700
Å
Cell c
7.9021
Å
α angle
60.98
°
β angle
60.98
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(HRh)2
Sr
7.00 · 63.6%
H
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.2096
eV/atom
Corrected total energy
-35.3144
eV
Raw total energy
-35.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
6.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_329_spg12

Decomposition

Sr2H2Rh Sr3Rh Sr6Rh

Computed at

2024-02-21 00:10:55

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: agm006312005).

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 agm006312005
data_agm006312005
_cell_length_a     8.16996
_cell_length_b     8.16996
_cell_length_c     7.90212
_cell_angle_alpha  60.98207
_cell_angle_beta   60.98207
_cell_angle_gamma  66.94432
_cell_volume       394.82286
_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
  Sr1 Sr 0.42106 0.98071 0.28163 1.00000
  Sr2 Sr 0.01929 0.57894 0.71837 1.00000
  Sr3 Sr 0.57894 0.01929 0.71837 1.00000
  Sr4 Sr 0.98071 0.42106 0.28163 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.49300 0.49300 0.75088 1.00000
  Sr7 Sr 0.50700 0.50700 0.24912 1.00000
  H1 H 0.66774 0.33226 0.50000 1.00000
  H2 H 0.33226 0.66774 0.50000 1.00000
  Rh1 Rh 0.23000 0.23000 0.97285 1.00000
  Rh2 Rh 0.77000 0.77000 0.02715 1.00000
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