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CrSn(H3Ru)2

Alexandria ALEX

Alex-ID: agm007463140 · Space group: P-1 (#2)

Basic Information

Formula
CrSn(H3Ru)2
Alex-ID
agm007463140
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.38
ų
Cell a
5.1771
Å
Cell b
6.4795
Å
Cell c
5.9108
Å
α angle
108.29
°
β angle
99.89
°
γ angle
92.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSn(H3Ru)2
Cr
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-102.6660
eV
Raw total energy
-102.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
5.1572
Total magnetisation
6.6601
μB

Additional Information

Prototype ID

ABC2D6_2622_spg2

Decomposition

SnH2Ru CrH2Ru H2

Computed at

2024-03-26 06:24:39.877770

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: agm007463140).

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 agm007463140
data_agm007463140
_cell_length_a     5.17705
_cell_length_b     6.47948
_cell_length_c     5.91084
_cell_angle_alpha  108.29027
_cell_angle_beta   99.88770
_cell_angle_gamma  92.69398
_cell_volume       184.38148
_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 0.49716 0.50199 0.75020 1.00000
  Cr2 Cr 0.50284 0.49801 0.24980 1.00000
  Sn1 Sn 0.30873 0.90954 0.64635 1.00000
  Sn2 Sn 0.69127 0.09046 0.35365 1.00000
  H1 H 0.80998 0.08760 0.81546 1.00000
  H2 H 0.82286 0.44457 0.94508 1.00000
  H3 H 0.19002 0.91240 0.18454 1.00000
  H4 H 0.17714 0.55543 0.05492 1.00000
  H5 H 0.99969 0.74823 0.86212 1.00000
  H6 H 0.09109 0.36575 0.63208 1.00000
  H7 H 0.00031 0.25177 0.13788 1.00000
  H8 H 0.90891 0.63425 0.36792 1.00000
  H9 H 0.73842 0.53268 0.55422 1.00000
  H10 H 0.44255 0.29212 0.93337 1.00000
  H11 H 0.26158 0.46732 0.44578 1.00000
  H12 H 0.55745 0.70788 0.06663 1.00000
  Ru1 Ru 0.89423 0.73039 0.12360 1.00000
  Ru2 Ru 0.20235 0.19186 0.36754 1.00000
  Ru3 Ru 0.10577 0.26961 0.87640 1.00000
  Ru4 Ru 0.79765 0.80814 0.63246 1.00000
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