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Ac3Zn3Cu8

Alexandria ALEX

Alex-ID: agm005681228 · Space group: Immm (#71)

Basic Information

Formula
Ac3Zn3Cu8
Alex-ID
agm005681228
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.61
ų
Cell a
4.3140
Å
Cell b
8.4819
Å
Cell c
8.4819
Å
α angle
65.21
°
β angle
75.27
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn3Cu8
Ac
3.00 · 21.4%
Zn
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.1258
eV/atom
Corrected total energy
-51.2012
eV
Raw total energy
-51.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

AcZn2Cu3 Cu AcCu2

Computed at

2023-06-29 10:03:42.666168

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: agm005681228).

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 agm005681228
data_agm005681228
_cell_length_a     4.31401
_cell_length_b     8.48193
_cell_length_c     8.48192
_cell_angle_alpha  65.20678
_cell_angle_beta   75.26752
_cell_angle_gamma  75.26752
_cell_volume       268.61139
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.79397 0.20603 0.20603 1.00000
  Ac3 Ac 0.20603 0.79397 0.79397 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.80373 0.19627 1.00000
  Zn3 Zn 1.00000 0.19627 0.80373 1.00000
  Cu1 Cu 0.62123 0.09552 0.66202 1.00000
  Cu2 Cu 0.37877 0.90448 0.33798 1.00000
  Cu3 Cu 0.62123 0.66202 0.09552 1.00000
  Cu4 Cu 0.37877 0.33798 0.90448 1.00000
  Cu5 Cu 0.84309 0.80181 0.51201 1.00000
  Cu6 Cu 0.15691 0.19819 0.48799 1.00000
  Cu7 Cu 0.84309 0.51201 0.80181 1.00000
  Cu8 Cu 0.15691 0.48799 0.19819 1.00000
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