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Ac12Sn5H2

Alexandria ALEX

Alex-ID: agm003369710 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Sn5H2
Alex-ID
agm003369710
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
748.05
ų
Cell a
8.3251
Å
Cell b
9.9348
Å
Cell c
10.4711
Å
α angle
106.26
°
β angle
90.00
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Sn5H2
Ac
12.00 · 63.2%
Sn
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-0.3446
eV/atom
Corrected total energy
-82.3431
eV
Raw total energy
-82.3431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
18.4833
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_71_spg12

Decomposition

Ac5Sn3 Ac AcH2

Computed at

2022-02-06 21:58:54.673844

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: agm003369710).

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 agm003369710
data_agm003369710
_cell_length_a     8.32508
_cell_length_b     9.93476
_cell_length_c     10.47113
_cell_angle_alpha  106.25808
_cell_angle_beta   90.00000
_cell_angle_gamma  114.77070
_cell_volume       748.04734
_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 0.01391 0.02782 0.19855 1.00000
  Ac2 Ac 0.12937 0.72435 0.94464 1.00000
  Ac3 Ac 0.59497 0.72435 0.94464 1.00000
  Ac4 Ac 0.09201 0.68808 0.41405 1.00000
  Ac5 Ac 0.59607 0.68808 0.41405 1.00000
  Ac6 Ac 0.50577 0.01154 0.70861 1.00000
  Ac7 Ac 0.49423 0.98846 0.29139 1.00000
  Ac8 Ac 0.90799 0.31192 0.58595 1.00000
  Ac9 Ac 0.40393 0.31192 0.58595 1.00000
  Ac10 Ac 0.87063 0.27565 0.05536 1.00000
  Ac11 Ac 0.40503 0.27565 0.05536 1.00000
  Ac12 Ac 0.98609 0.97218 0.80145 1.00000
  Sn1 Sn 0.31268 0.62537 0.65671 1.00000
  Sn2 Sn 0.28974 0.57947 0.14582 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.71026 0.42053 0.85418 1.00000
  Sn5 Sn 0.68732 0.37463 0.34329 1.00000
  H1 H 0.83034 0.00000 0.00000 1.00000
  H2 H 0.16966 0.00000 0.00000 1.00000
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