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Sc7Sn2H

Alexandria ALEX

Alex-ID: agm007198348 · Space group: P1 (#1)

Basic Information

Formula
Sc7Sn2H
Alex-ID
agm007198348
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.30
ų
Cell a
6.0669
Å
Cell b
5.9922
Å
Cell c
7.0256
Å
α angle
92.31
°
β angle
99.12
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7Sn2H
Sc
7.00 · 70.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-58.9824
eV
Raw total energy
-58.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
9.0489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_266_spg139

Decomposition

Sc5Sn3 Sc ScH2

Computed at

2024-03-26 13:57:12

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: agm007198348).

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 agm007198348
data_agm007198348
_cell_length_a     6.06694
_cell_length_b     5.99223
_cell_length_c     7.02561
_cell_angle_alpha  92.31159
_cell_angle_beta   99.11825
_cell_angle_gamma  119.54526
_cell_volume       217.29583
_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 0.65097 0.82937 0.66789 1.00000
  Sc2 Sc 0.18868 0.85904 0.81152 1.00000
  Sc3 Sc 0.24539 0.37936 0.91261 1.00000
  Sc4 Sc 0.83127 0.68553 0.18513 1.00000
  Sc5 Sc 0.73601 0.12050 0.09302 1.00000
  Sc6 Sc 0.38283 0.21768 0.36110 1.00000
  Sc7 Sc 0.99461 0.35898 0.49666 1.00000
  Sn1 Sn 0.67816 0.36239 0.76464 1.00000
  Sn2 Sn 0.34492 0.70641 0.26704 1.00000
  H1 H 0.94718 0.98075 0.94041 1.00000
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