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Ac3Pt2Cl

Alexandria ALEX

Alex-ID: agm005754460 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Pt2Cl
Alex-ID
agm005754460
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.19
ų
Cell a
4.4446
Å
Cell b
8.2154
Å
Cell c
12.2376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pt2Cl
Ac
6.00 · 50.0%
Pt
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-1.2112
eV/atom
Corrected total energy
-66.0450
eV
Raw total energy
-66.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

Ac4Pt3 AcCl3

Computed at

2023-08-17 08:31:06.502502

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: agm005754460).

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 agm005754460
data_agm005754460
_cell_length_a     4.44462
_cell_length_b     8.21544
_cell_length_c     12.23755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.69424
_cell_volume       430.18913
_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 0.62807 0.25615 0.99960 1.00000
  Ac2 Ac 0.97263 0.94526 0.75000 1.00000
  Ac3 Ac 0.62807 0.25615 0.50040 1.00000
  Ac4 Ac 0.02737 0.05474 0.25000 1.00000
  Ac5 Ac 0.37193 0.74385 0.00040 1.00000
  Ac6 Ac 0.37193 0.74385 0.49960 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.65349 0.30698 0.25000 1.00000
  Pt4 Pt 0.34651 0.69302 0.75000 1.00000
  Cl1 Cl 0.37358 0.74715 0.25000 1.00000
  Cl2 Cl 0.62642 0.25285 0.75000 1.00000
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