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Ac5DySn5

Alexandria ALEX

Alex-ID: agm003673151 · Space group: C2/m (#12)

Basic Information

Formula
Ac5DySn5
Alex-ID
agm003673151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.19
ų
Cell a
6.6627
Å
Cell b
8.4372
Å
Cell c
9.0149
Å
α angle
106.72
°
β angle
90.00
°
γ angle
113.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5DySn5
Ac
5.00 · 45.5%
Dy
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
-0.4522
eV/atom
Corrected total energy
-50.1345
eV
Raw total energy
-50.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.0196
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Ac5Sn4 Ac2Dy3Sn4 AcSn

Computed at

2022-04-09 17:39:46.804443

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: agm003673151).

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 agm003673151
data_agm003673151
_cell_length_a     6.66265
_cell_length_b     8.43724
_cell_length_c     9.01493
_cell_angle_alpha  106.71532
_cell_angle_beta   90.00000
_cell_angle_gamma  113.25574
_cell_volume       442.19244
_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 0.67910 0.35820 0.32278 1.00000
  Ac2 Ac 0.66278 0.32557 0.82356 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.33722 0.67443 0.17644 1.00000
  Ac5 Ac 0.32090 0.64180 0.67722 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84392 0.68784 0.14710 1.00000
  Sn2 Sn 0.84187 0.68374 0.67529 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.15813 0.31626 0.32471 1.00000
  Sn5 Sn 0.15608 0.31216 0.85290 1.00000
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