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AcAlZnPt

Alexandria ALEX

Alex-ID: agm005192126 · Space group: R3m (#160)

Basic Information

Formula
AcAlZnPt
Alex-ID
agm005192126
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
92.01
ų
Cell a
4.3190
Å
Cell b
4.3190
Å
Cell c
6.2174
Å
α angle
69.68
°
β angle
69.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlZnPt
Ac
1.00 · 25.0%
Al
1.00 · 25.0%
Zn
1.00 · 25.0%
Pt
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.6907
eV/atom
Corrected total energy
-17.9831
eV
Raw total energy
-17.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_151_spg8

Decomposition

AcZn4 Ac(AlPt)2 AcAlPt

Computed at

2022-07-10 09:07:47.296221

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: agm005192126).

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 agm005192126
data_agm005192126
_cell_length_a     4.31900
_cell_length_b     4.31900
_cell_length_c     6.21736
_cell_angle_alpha  69.67566
_cell_angle_beta   69.67566
_cell_angle_gamma  60.00000
_cell_volume       92.00741
_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 0.80821 0.80821 0.57538 1.00000
  Al1 Al 0.60709 0.60709 0.17872 1.00000
  Zn1 Zn 0.01289 0.01289 0.96132 1.00000
  Pt1 Pt 0.29768 0.29768 0.10697 1.00000
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