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AcAl3ZnPt

Alexandria ALEX

Alex-ID: agm005043370 · Space group: Cmcm (#63)

Basic Information

Formula
AcAl3ZnPt
Alex-ID
agm005043370
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.40
ų
Cell a
5.8149
Å
Cell b
5.9636
Å
Cell c
7.9458
Å
α angle
112.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl3ZnPt
Ac
2.00 · 16.7%
Al
6.00 · 50.0%
Zn
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3012
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-50.4089
eV
Raw total energy
-50.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
4.2989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Ac(Al2Pt)2 Ac(AlZn)2

Computed at

2022-07-05 11:02:24.636463

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: agm005043370).

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 agm005043370
data_agm005043370
_cell_length_a     5.81488
_cell_length_b     5.96364
_cell_length_c     7.94576
_cell_angle_alpha  112.04111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.40406
_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 0.75000 0.29433 0.58867 1.00000
  Ac2 Ac 0.25000 0.70567 0.41133 1.00000
  Al1 Al 0.25000 0.11376 0.22751 1.00000
  Al2 Al 0.00000 0.27974 1.00000 1.00000
  Al3 Al 0.50000 0.72026 0.00000 1.00000
  Al4 Al 0.50000 0.27974 1.00000 1.00000
  Al5 Al 0.00000 0.72026 0.00000 1.00000
  Al6 Al 0.75000 0.88624 0.77249 1.00000
  Zn1 Zn 0.25000 0.36732 0.73464 1.00000
  Zn2 Zn 0.75000 0.63268 0.26536 1.00000
  Pt1 Pt 0.25000 0.91235 0.82470 1.00000
  Pt2 Pt 0.75000 0.08765 0.17530 1.00000
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