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Y6Sn3H

Alexandria ALEX

Alex-ID: agm003574337 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y6Sn3H
Alex-ID
agm003574337
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
533.09
ų
Cell a
6.2482
Å
Cell b
9.3043
Å
Cell c
9.3043
Å
α angle
99.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Sn3H
Y
12.00 · 60.0%
Sn
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2144
eV/atom
Formation energy
-0.5242
eV/atom
Corrected total energy
-118.5370
eV
Raw total energy
-118.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
17.3542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_479_spg36

Decomposition

Y5Sn3 Y YH2

Computed at

2022-03-29 10:09:06.855505

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: agm003574337).

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 agm003574337
data_agm003574337
_cell_length_a     6.24816
_cell_length_b     9.30433
_cell_length_c     9.30433
_cell_angle_alpha  99.75544
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.08586
_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
  Y1 Y 0.15167 0.76971 0.67113 1.00000
  Y2 Y 0.65167 0.67113 0.76971 1.00000
  Y3 Y 0.22286 0.46449 0.88861 1.00000
  Y4 Y 0.72286 0.88861 0.46449 1.00000
  Y5 Y 0.01416 0.09259 0.90741 1.00000
  Y6 Y 0.74443 0.30049 0.69951 1.00000
  Y7 Y 0.24443 0.69951 0.30049 1.00000
  Y8 Y 0.51416 0.90741 0.09259 1.00000
  Y9 Y 0.22286 0.11139 0.53551 1.00000
  Y10 Y 0.72286 0.53551 0.11139 1.00000
  Y11 Y 0.15167 0.32887 0.23029 1.00000
  Y12 Y 0.65167 0.23029 0.32887 1.00000
  Sn1 Sn 0.51488 0.99386 0.76546 1.00000
  Sn2 Sn 0.01488 0.76546 0.99386 1.00000
  Sn3 Sn 0.36583 0.46536 0.53464 1.00000
  Sn4 Sn 0.86583 0.53464 0.46536 1.00000
  Sn5 Sn 0.01488 0.00614 0.23454 1.00000
  Sn6 Sn 0.51488 0.23454 0.00614 1.00000
  H1 H 0.08212 0.25076 0.74924 1.00000
  H2 H 0.58212 0.74924 0.25076 1.00000
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