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Ac2DySn2

Alexandria ALEX

Alex-ID: agm005917543 · Space group: Immm (#71)

Basic Information

Formula
Ac2DySn2
Alex-ID
agm005917543
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.10
ų
Cell a
4.8371
Å
Cell b
6.6718
Å
Cell c
6.6718
Å
α angle
63.35
°
β angle
68.75
°
γ angle
68.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2DySn2
Ac
2.00 · 40.0%
Dy
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.6434
eV/atom
Corrected total energy
-24.0433
eV
Raw total energy
-24.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6808
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C2_2031_spg12

Decomposition

Ac2Dy3Sn4 Ac5Sn3 Dy5Sn3

Computed at

2023-08-04 09:42:09.003559

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: agm005917543).

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 agm005917543
data_agm005917543
_cell_length_a     4.83706
_cell_length_b     6.67179
_cell_length_c     6.67179
_cell_angle_alpha  63.34534
_cell_angle_beta   68.74615
_cell_angle_gamma  68.74616
_cell_volume       174.10043
_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 0.79719 0.70281 0.70281 1.00000
  Ac2 Ac 0.20281 0.29719 0.29719 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.71959 0.28041 1.00000
  Sn2 Sn 0.50000 0.28041 0.71959 1.00000
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