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Ac3Zn3Pt8

Alexandria ALEX

Alex-ID: agm008747481 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Zn3Pt8
Alex-ID
agm008747481
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.75
ų
Cell a
8.4444
Å
Cell b
8.4444
Å
Cell c
9.4368
Å
α angle
60.27
°
β angle
60.27
°
γ angle
30.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn3Pt8
Ac
3.00 · 21.4%
Zn
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.8215
eV/atom
Corrected total energy
-76.3658
eV
Raw total energy
-76.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

AcPt3 AcPt2 AcZn2Pt3

Computed at

2024-07-14 14:45:11.324279

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: agm008747481).

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 agm008747481
data_agm008747481
_cell_length_a     8.44438
_cell_length_b     8.44438
_cell_length_c     9.43683
_cell_angle_alpha  60.27351
_cell_angle_beta   60.27351
_cell_angle_gamma  30.35485
_cell_volume       291.74545
_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 0.30146 0.30146 0.65122 1.00000
  Ac2 Ac 0.69854 0.69854 0.34878 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.68312 0.68312 0.99094 1.00000
  Zn3 Zn 0.31688 0.31688 0.00906 1.00000
  Pt1 Pt 0.10400 0.10400 0.62990 1.00000
  Pt2 Pt 0.89600 0.89600 0.37010 1.00000
  Pt3 Pt 0.87154 0.87154 0.83138 1.00000
  Pt4 Pt 0.12846 0.12846 0.16862 1.00000
  Pt5 Pt 0.51308 0.51308 0.30240 1.00000
  Pt6 Pt 0.48692 0.48692 0.69760 1.00000
  Pt7 Pt 0.35399 0.35399 0.24307 1.00000
  Pt8 Pt 0.64601 0.64601 0.75693 1.00000
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