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Ca6AcSn4

Alexandria ALEX

Alex-ID: agm003661692 · Space group: I-42m (#121)

Basic Information

Formula
Ca6AcSn4
Alex-ID
agm003661692
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
413.97
ų
Cell a
8.3693
Å
Cell b
8.3693
Å
Cell c
8.3693
Å
α angle
89.85
°
β angle
120.09
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6AcSn4
Ca
6.00 · 54.5%
Ac
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2266
eV/atom
Formation energy
-0.4543
eV/atom
Corrected total energy
-37.1297
eV
Raw total energy
-37.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8656
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ca3(AcSn2)2 Ca(AcSn)2 Ca2Sn

Computed at

2022-04-08 10:31:19.867930

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: agm003661692).

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 agm003661692
data_agm003661692
_cell_length_a     8.36929
_cell_length_b     8.36929
_cell_length_c     8.36929
_cell_angle_alpha  89.84714
_cell_angle_beta   120.08829
_cell_angle_gamma  120.08829
_cell_volume       413.97101
_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 0.00000 0.81512 0.50646 1.00000
  Ca2 Ca 0.00000 0.50646 0.81512 1.00000
  Ca3 Ca 0.69134 0.18488 0.18488 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Ca5 Ca 0.30866 0.49354 0.49354 1.00000
  Ca6 Ca 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.16857 0.62658 1.00000
  Sn2 Sn 0.54199 0.37342 0.37342 1.00000
  Sn3 Sn 1.00000 0.62658 0.16857 1.00000
  Sn4 Sn 0.45801 0.83143 0.83143 1.00000
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