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Ac6Pt3O

Alexandria ALEX

Alex-ID: agm005994178 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac6Pt3O
Alex-ID
agm005994178
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
658.36
ų
Cell a
7.2263
Å
Cell b
9.6670
Å
Cell c
9.6670
Å
α angle
102.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pt3O
Ac
12.00 · 60.0%
Pt
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.3099
eV/atom
Corrected total energy
-121.9443
eV
Raw total energy
-120.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0884
eV
DOS at Fermi level
12.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_373_spg36

Decomposition

Ac7Pt3 Ac3Pt2 Ac2O3

Computed at

2023-09-19 17:27:20

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: agm005994178).

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 agm005994178
data_agm005994178
_cell_length_a     7.22633
_cell_length_b     9.66696
_cell_length_c     9.66696
_cell_angle_alpha  102.85988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       658.36301
_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 0.19278 0.70015 0.63490 1.00000
  Ac2 Ac 0.69278 0.63490 0.70015 1.00000
  Ac3 Ac 0.19236 0.43546 0.88580 1.00000
  Ac4 Ac 0.69236 0.88580 0.43546 1.00000
  Ac5 Ac 0.13902 0.04773 0.95227 1.00000
  Ac6 Ac 0.68473 0.21913 0.78087 1.00000
  Ac7 Ac 0.18473 0.78087 0.21913 1.00000
  Ac8 Ac 0.63902 0.95227 0.04773 1.00000
  Ac9 Ac 0.19236 0.11420 0.56454 1.00000
  Ac10 Ac 0.69236 0.56454 0.11420 1.00000
  Ac11 Ac 0.19278 0.36510 0.29985 1.00000
  Ac12 Ac 0.69278 0.29985 0.36510 1.00000
  Pt1 Pt 0.47435 0.93335 0.72453 1.00000
  Pt2 Pt 0.97435 0.72453 0.93335 1.00000
  Pt3 Pt 0.40667 0.39474 0.60526 1.00000
  Pt4 Pt 0.90667 0.60526 0.39474 1.00000
  Pt5 Pt 0.97435 0.06665 0.27547 1.00000
  Pt6 Pt 0.47435 0.27547 0.06665 1.00000
  O1 O 0.03597 0.20507 0.79493 1.00000
  O2 O 0.53597 0.79493 0.20507 1.00000
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