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Ac2Sn2H5

Alexandria ALEX

Alex-ID: agm007309845 · Space group: Ima2 (#46)

Basic Information

Formula
Ac2Sn2H5
Alex-ID
agm007309845
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
326.33
ų
Cell a
11.4622
Å
Cell b
11.4622
Å
Cell c
11.4622
Å
α angle
158.19
°
β angle
144.24
°
γ angle
42.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn2H5
Ac
4.00 · 22.2%
Sn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
-0.3367
eV/atom
Corrected total energy
-70.9028
eV
Raw total energy
-70.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_204_spg46

Decomposition

AcSn5 AcH3 Sn

Computed at

2024-02-10 15:44:43

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: agm007309845).

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 agm007309845
data_agm007309845
_cell_length_a     11.46220
_cell_length_b     11.46220
_cell_length_c     11.46220
_cell_angle_alpha  158.18887
_cell_angle_beta   144.24276
_cell_angle_gamma  42.27593
_cell_volume       326.32764
_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
  Ac1 Ac 0.12868 0.69631 0.56790 1.00000
  Ac2 Ac 0.87132 0.43923 0.56763 1.00000
  Ac3 Ac 0.62840 0.19631 0.56763 1.00000
  Ac4 Ac 0.37160 0.93923 0.56790 1.00000
  Sn1 Sn 0.00000 0.06701 0.06701 1.00000
  Sn2 Sn 0.50000 0.56701 0.06701 1.00000
  Sn3 Sn 0.15472 0.32090 0.97562 1.00000
  Sn4 Sn 0.84528 0.82090 0.16618 1.00000
  H1 H 0.70192 0.92783 0.91060 1.00000
  H2 H 0.29808 0.20868 0.22592 1.00000
  H3 H 0.51724 0.42783 0.22592 1.00000
  H4 H 0.48276 0.70868 0.91060 1.00000
  H5 H 0.93740 0.15920 0.91378 1.00000
  H6 H 0.06260 0.97638 0.22180 1.00000
  H7 H 0.74542 0.65920 0.22180 1.00000
  H8 H 0.25458 0.47638 0.91378 1.00000
  H9 H 0.27857 0.86846 0.64703 1.00000
  H10 H 0.72143 0.36846 0.58989 1.00000
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