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CrSnH6Ru

Alexandria ALEX

Alex-ID: agm006907948 · Space group: C2 (#5)

Basic Information

Formula
CrSnH6Ru
Alex-ID
agm006907948
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.16
ų
Cell a
5.0141
Å
Cell b
5.0141
Å
Cell c
4.6642
Å
α angle
89.11
°
β angle
89.11
°
γ angle
124.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSnH6Ru
Cr
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.0705
eV/atom
Corrected total energy
-41.7063
eV
Raw total energy
-41.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.3608
Total magnetisation
3.7062
μB

Additional Information

Prototype ID

ABCD6_185_spg1

Decomposition

SnH2Ru CrH H2

Computed at

2024-01-27 23:29:03.053848

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: agm006907948).

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 agm006907948
data_agm006907948
_cell_length_a     5.01406
_cell_length_b     5.01406
_cell_length_c     4.66418
_cell_angle_alpha  89.11405
_cell_angle_beta   89.11405
_cell_angle_gamma  124.86314
_cell_volume       96.16152
_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
  Cr1 Cr 0.83893 0.16107 0.00000 1.00000
  Sn1 Sn 0.99931 0.00069 0.50000 1.00000
  H1 H 0.48212 0.05716 0.77372 1.00000
  H2 H 0.94284 0.51788 0.22628 1.00000
  H3 H 0.75587 0.73005 0.95402 1.00000
  H4 H 0.44224 0.87832 0.20177 1.00000
  H5 H 0.26995 0.24413 0.04598 1.00000
  H6 H 0.12168 0.55776 0.79823 1.00000
  Ru1 Ru 0.14740 0.85260 0.00000 1.00000
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