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AcZnSn2

Alexandria ALEX

Alex-ID: agm005752087 · Space group: Cmcm (#63)

Basic Information

Formula
AcZnSn2
Alex-ID
agm005752087
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.50
ų
Cell a
5.1780
Å
Cell b
4.6606
Å
Cell c
9.6306
Å
α angle
104.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnSn2
Ac
2.00 · 25.0%
Zn
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.4527
eV/atom
Corrected total energy
-30.4059
eV
Raw total energy
-30.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

Ac2Zn2Sn3 AcZn13 AcSn3

Computed at

2023-07-13 18:40:51.527422

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: agm005752087).

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 agm005752087
data_agm005752087
_cell_length_a     5.17796
_cell_length_b     4.66063
_cell_length_c     9.63058
_cell_angle_alpha  104.00286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.50435
_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 0.25000 0.89534 0.79068 1.00000
  Ac2 Ac 0.75000 0.10466 0.20932 1.00000
  Zn1 Zn 0.75000 0.32379 0.64758 1.00000
  Zn2 Zn 0.25000 0.67621 0.35242 1.00000
  Sn1 Sn 0.25000 0.25323 0.50646 1.00000
  Sn2 Sn 0.75000 0.74677 0.49354 1.00000
  Sn3 Sn 0.75000 0.46492 0.92984 1.00000
  Sn4 Sn 0.25000 0.53508 0.07016 1.00000
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