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Ac5Zn2In5

Alexandria ALEX

Alex-ID: agm005652203 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Zn2In5
Alex-ID
agm005652203
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.16
ų
Cell a
5.1166
Å
Cell b
8.9586
Å
Cell c
9.1020
Å
α angle
95.11
°
β angle
73.68
°
γ angle
73.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Zn2In5
Ac
5.00 · 41.7%
Zn
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3647
eV/atom
Corrected total energy
-41.3229
eV
Raw total energy
-41.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.1802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

AcZnIn AcIn

Computed at

2023-06-19 15:15:37.008187

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: agm005652203).

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 agm005652203
data_agm005652203
_cell_length_a     5.11658
_cell_length_b     8.95865
_cell_length_c     9.10199
_cell_angle_alpha  95.10920
_cell_angle_beta   73.67595
_cell_angle_gamma  73.40727
_cell_volume       377.16356
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.69377 0.67325 0.93921 1.00000
  Ac3 Ac 0.33296 0.00205 0.33204 1.00000
  Ac4 Ac 0.66704 0.99795 0.66796 1.00000
  Ac5 Ac 0.30623 0.32675 0.06079 1.00000
  Zn1 Zn 0.44321 0.40370 0.70987 1.00000
  Zn2 Zn 0.55679 0.59630 0.29013 1.00000
  In1 In 0.70296 0.26619 0.32789 1.00000
  In2 In 0.98707 0.25678 0.76908 1.00000
  In3 In 0.01293 0.74322 0.23092 1.00000
  In4 In 0.29704 0.73381 0.67211 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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