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Ac(Zn3Pt)4

Alexandria ALEX

Alex-ID: agm003589508 · Space group: Im-3 (#204)

Basic Information

Formula
Ac(Zn3Pt)4
Alex-ID
agm003589508
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
342.18
ų
Cell a
7.6318
Å
Cell b
7.6318
Å
Cell c
7.6318
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Zn3Pt)4
Ac
1.00 · 5.9%
Zn
12.00 · 70.6%
Pt
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3209
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-46.1678
eV
Raw total energy
-46.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

AcZn9Pt2 Zn3Pt Ac(Zn2Pt)2

Computed at

2022-04-04 02:36:36.020286

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: agm003589508).

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 agm003589508
data_agm003589508
_cell_length_a     7.63179
_cell_length_b     7.63179
_cell_length_c     7.63179
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       342.18194
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.84056 0.35478 0.19534 1.00000
  Zn2 Zn 0.35478 0.51422 0.15944 1.00000
  Zn3 Zn 0.80466 0.15944 0.64522 1.00000
  Zn4 Zn 0.35478 0.19534 0.84056 1.00000
  Zn5 Zn 0.19534 0.84056 0.35478 1.00000
  Zn6 Zn 0.64522 0.48578 0.84056 1.00000
  Zn7 Zn 0.51422 0.15944 0.35478 1.00000
  Zn8 Zn 0.48578 0.84056 0.64522 1.00000
  Zn9 Zn 0.64522 0.80466 0.15944 1.00000
  Zn10 Zn 0.84056 0.64522 0.48578 1.00000
  Zn11 Zn 0.15944 0.35478 0.51422 1.00000
  Zn12 Zn 0.15944 0.64522 0.80466 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
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