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Sc7(SnH)2

Alexandria ALEX

Alex-ID: agm007255880 · Space group: P-1 (#2)

Basic Information

Formula
Sc7(SnH)2
Alex-ID
agm007255880
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.21
ų
Cell a
5.0742
Å
Cell b
6.1498
Å
Cell c
8.0400
Å
α angle
81.62
°
β angle
70.82
°
γ angle
64.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7(SnH)2
Sc
7.00 · 63.6%
Sn
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.4703
eV/atom
Corrected total energy
-63.9789
eV
Raw total energy
-63.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_251_spg12

Decomposition

Sc5Sn3 Sc ScH2

Computed at

2024-03-26 02:38:30.081813

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: agm007255880).

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 agm007255880
data_agm007255880
_cell_length_a     5.07420
_cell_length_b     6.14976
_cell_length_c     8.04003
_cell_angle_alpha  81.62199
_cell_angle_beta   70.82033
_cell_angle_gamma  64.68771
_cell_volume       214.20896
_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
  Sc1 Sc 0.72076 0.62736 0.93118 1.00000
  Sc2 Sc 0.34502 0.64376 0.66716 1.00000
  Sc3 Sc 0.27924 0.37264 0.06882 1.00000
  Sc4 Sc 0.65498 0.35624 0.33284 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.06859 0.26162 0.58909 1.00000
  Sc7 Sc 0.93141 0.73838 0.41091 1.00000
  Sn1 Sn 0.59066 0.07729 0.73009 1.00000
  Sn2 Sn 0.40934 0.92271 0.26991 1.00000
  H1 H 0.10511 0.66370 0.92482 1.00000
  H2 H 0.89489 0.33630 0.07518 1.00000
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