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Ac3OsPt

Alexandria ALEX

Alex-ID: agm005803501 · Space group: C2/m (#12)

Basic Information

Formula
Ac3OsPt
Alex-ID
agm005803501
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.83
ų
Cell a
4.4877
Å
Cell b
7.9730
Å
Cell c
10.1122
Å
α angle
82.93
°
β angle
77.18
°
γ angle
73.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3OsPt
Ac
6.00 · 60.0%
Os
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.4126
eV/atom
Corrected total energy
-63.4117
eV
Raw total energy
-63.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
4.6313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6597_spg12

Decomposition

Ac4Pt3 Ac3Os Os

Computed at

2023-07-05 09:17:49.110131

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: agm005803501).

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 agm005803501
data_agm005803501
_cell_length_a     4.48769
_cell_length_b     7.97299
_cell_length_c     10.11223
_cell_angle_alpha  82.93143
_cell_angle_beta   77.17968
_cell_angle_gamma  73.65438
_cell_volume       337.82832
_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 0.65517 0.23726 0.45240 1.00000
  Ac2 Ac 0.34483 0.76274 0.54760 1.00000
  Ac3 Ac 0.27456 0.33531 0.11556 1.00000
  Ac4 Ac 0.72544 0.66469 0.88444 1.00000
  Ac5 Ac 0.96873 0.86027 0.20227 1.00000
  Ac6 Ac 0.03127 0.13973 0.79773 1.00000
  Os1 Os 0.31711 0.05071 0.31508 1.00000
  Os2 Os 0.68289 0.94929 0.68492 1.00000
  Pt1 Pt 0.60633 0.57483 0.21251 1.00000
  Pt2 Pt 0.39367 0.42517 0.78749 1.00000
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