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CrSnH6Au

Alexandria ALEX

Alex-ID: agm007665532 · Space group: P1 (#1)

Basic Information

Formula
CrSnH6Au
Alex-ID
agm007665532
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.22
ų
Cell a
4.7188
Å
Cell b
4.8129
Å
Cell c
4.5966
Å
α angle
115.85
°
β angle
107.65
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSnH6Au
Cr
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
0.1022
eV/atom
Corrected total energy
-35.4219
eV
Raw total energy
-35.4219
eV

Electronic Structure

Indirect band gap
0.0853
eV
Direct band gap
0.4633
eV
DOS at Fermi level
0.6236
Total magnetisation
1.0138
μB

Additional Information

Prototype ID

ABCD6_167_spg1

Decomposition

CrH H2 SnAu

Computed at

2024-02-09 03:23:07

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: agm007665532).

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 agm007665532
data_agm007665532
_cell_length_a     4.71885
_cell_length_b     4.81287
_cell_length_c     4.59659
_cell_angle_alpha  115.84887
_cell_angle_beta   107.65324
_cell_angle_gamma  73.84251
_cell_volume       88.21709
_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 0.69967 0.52224 0.31618 1.00000
  Sn1 Sn 0.74516 0.90336 0.02696 1.00000
  H1 H 0.96729 0.29227 0.48152 1.00000
  H2 H 0.88012 0.33936 0.02123 1.00000
  H3 H 0.52300 0.36273 0.45765 1.00000
  H4 H 0.98119 0.73938 0.43280 1.00000
  H5 H 0.54150 0.88851 0.51516 1.00000
  H6 H 0.41161 0.36881 0.00963 1.00000
  Au1 Au 0.25070 0.58325 0.73893 1.00000
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