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Ac2Cd2Sn

Alexandria ALEX

Alex-ID: agm003403000 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Cd2Sn
Alex-ID
agm003403000
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.51
ų
Cell a
4.1195
Å
Cell b
4.1195
Å
Cell c
10.4046
Å
α angle
101.42
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd2Sn
Ac
2.00 · 40.0%
Cd
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
-0.2774
eV/atom
Corrected total energy
-15.4539
eV
Raw total energy
-15.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
3.2171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

Ac3(Cd2Sn)2 Ac5Sn4 AcCd2

Computed at

2022-02-10 01:03:47.908331

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: agm003403000).

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 agm003403000
data_agm003403000
_cell_length_a     4.11951
_cell_length_b     4.11951
_cell_length_c     10.40461
_cell_angle_alpha  101.41802
_cell_angle_beta   101.41802
_cell_angle_gamma  90.00000
_cell_volume       169.50890
_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 0.39945 0.39945 0.79889 1.00000
  Ac2 Ac 0.60055 0.60055 0.20111 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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