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Cu3SbH6

Alexandria ALEX

Alex-ID: agm007704480 · Space group: P-1 (#2)

Basic Information

Formula
Cu3SbH6
Alex-ID
agm007704480
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.36
ų
Cell a
6.6496
Å
Cell b
6.8766
Å
Cell c
6.1689
Å
α angle
89.96
°
β angle
114.58
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3SbH6
Cu
6.00 · 30.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.1672
eV/atom
Corrected total energy
-68.7366
eV
Raw total energy
-68.7366
eV

Electronic Structure

Indirect band gap
0.5275
eV
Direct band gap
0.9277
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2441_spg2

Decomposition

SbH3 Cu CuH4

Computed at

2024-02-09 15:05:10

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: agm007704480).

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 agm007704480
data_agm007704480
_cell_length_a     6.64958
_cell_length_b     6.87660
_cell_length_c     6.16893
_cell_angle_alpha  89.96273
_cell_angle_beta   114.57566
_cell_angle_gamma  106.73435
_cell_volume       243.35801
_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
  Cu1 Cu 0.50395 0.37496 0.34668 1.00000
  Cu2 Cu 0.49605 0.62504 0.65332 1.00000
  Cu3 Cu 0.48412 0.11596 0.63990 1.00000
  Cu4 Cu 0.60582 0.67643 0.10541 1.00000
  Cu5 Cu 0.51588 0.88404 0.36010 1.00000
  Cu6 Cu 0.39418 0.32357 0.89459 1.00000
  Sb1 Sb 0.01548 0.67371 0.86756 1.00000
  Sb2 Sb 0.98452 0.32629 0.13244 1.00000
  H1 H 0.22873 0.27542 0.06847 1.00000
  H2 H 0.55643 0.14270 0.40698 1.00000
  H3 H 0.77127 0.72458 0.93153 1.00000
  H4 H 0.44357 0.85730 0.59302 1.00000
  H5 H 0.78752 0.16253 0.85106 1.00000
  H6 H 0.67194 0.91600 0.20807 1.00000
  H7 H 0.21248 0.83747 0.14894 1.00000
  H8 H 0.32806 0.08400 0.79193 1.00000
  H9 H 0.35504 0.56506 0.82823 1.00000
  H10 H 0.52218 0.63232 0.38944 1.00000
  H11 H 0.64496 0.43494 0.17177 1.00000
  H12 H 0.47782 0.36768 0.61056 1.00000
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