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AcLa(ZnPt2)2

Alexandria ALEX

Alex-ID: agm044691656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcLa(ZnPt2)2
Alex-ID
agm044691656
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.78
ų
Cell a
10.4472
Å
Cell b
10.4472
Å
Cell c
10.4472
Å
α angle
24.53
°
β angle
24.53
°
γ angle
24.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(ZnPt2)2
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Zn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.8915
eV/atom
Corrected total energy
-43.0765
eV
Raw total energy
-43.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
3.8471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

AcZn2Pt3 La6Zn4Pt13 Ac(ZnPt)2 AcPt

Computed at

2025-07-01 15:00:43

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: agm044691656).

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 agm044691656
data_agm044691656
_cell_length_a     10.44718
_cell_length_b     10.44718
_cell_length_c     10.44718
_cell_angle_alpha  24.52787
_cell_angle_beta   24.52787
_cell_angle_gamma  24.52787
_cell_volume       172.77725
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.24720 0.24720 0.24720 1.00000
  Zn2 Zn 0.75280 0.75280 0.75280 1.00000
  Pt1 Pt 0.60317 0.60317 0.60317 1.00000
  Pt2 Pt 0.10673 0.10673 0.10673 1.00000
  Pt3 Pt 0.89327 0.89327 0.89327 1.00000
  Pt4 Pt 0.39683 0.39683 0.39683 1.00000
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