Navigation

HEAS Data Platform · Materials Science Database

CaAc7Sn3

Alexandria ALEX

Alex-ID: agm003582201 · Space group: C2/m (#12)

Basic Information

Formula
CaAc7Sn3
Alex-ID
agm003582201
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.98
ų
Cell a
9.6361
Å
Cell b
7.3020
Å
Cell c
7.3020
Å
α angle
117.16
°
β angle
94.89
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc7Sn3
Ca
1.00 · 9.1%
Ac
7.00 · 63.6%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-45.5338
eV
Raw total energy
-45.5338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6877
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_124_spg12

Decomposition

Ac5Sn3 Ca(AcSn)2 Ac

Computed at

2022-04-02 21:29:42.974859

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: agm003582201).

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 agm003582201
data_agm003582201
_cell_length_a     9.63609
_cell_length_b     7.30199
_cell_length_c     7.30199
_cell_angle_alpha  117.16327
_cell_angle_beta   94.88559
_cell_angle_gamma  94.88559
_cell_volume       450.97853
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.19299 0.12951 0.12951 1.00000
  Ac2 Ac 0.29763 0.98826 0.58363 1.00000
  Ac3 Ac 0.70237 0.41637 0.01174 1.00000
  Ac4 Ac 0.29763 0.58363 0.98826 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.70237 0.01174 0.41637 1.00000
  Ac7 Ac 0.80701 0.87049 0.87049 1.00000
  Sn1 Sn 0.00000 0.77666 0.22334 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.22334 0.77666 1.00000
Get direct link