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Ac12Co2Pt5

Alexandria ALEX

Alex-ID: agm005647008 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Co2Pt5
Alex-ID
agm005647008
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
675.07
ų
Cell a
8.4498
Å
Cell b
8.9898
Å
Cell c
10.4913
Å
α angle
104.37
°
β angle
90.00
°
γ angle
118.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Co2Pt5
Ac
12.00 · 63.2%
Co
2.00 · 10.5%
Pt
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.5769
eV/atom
Corrected total energy
-104.9494
eV
Raw total energy
-104.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
15.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ac7Pt3 Ac3Pt2 AcCo

Computed at

2023-06-23 04:44:04.277271

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: agm005647008).

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 agm005647008
data_agm005647008
_cell_length_a     8.44976
_cell_length_b     8.98981
_cell_length_c     10.49126
_cell_angle_alpha  104.36958
_cell_angle_beta   90.00000
_cell_angle_gamma  118.03190
_cell_volume       675.06638
_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 0.94234 0.88468 0.16620 1.00000
  Ac2 Ac 0.07676 0.63852 0.85348 1.00000
  Ac3 Ac 0.56176 0.63852 0.85348 1.00000
  Ac4 Ac 0.11698 0.73443 0.48028 1.00000
  Ac5 Ac 0.61745 0.73443 0.48028 1.00000
  Ac6 Ac 0.53721 0.07441 0.83137 1.00000
  Ac7 Ac 0.46279 0.92559 0.16863 1.00000
  Ac8 Ac 0.88302 0.26557 0.51972 1.00000
  Ac9 Ac 0.38255 0.26557 0.51972 1.00000
  Ac10 Ac 0.92324 0.36148 0.14652 1.00000
  Ac11 Ac 0.43824 0.36148 0.14652 1.00000
  Ac12 Ac 0.05766 0.11532 0.83380 1.00000
  Co1 Co 0.75251 1.00000 1.00000 1.00000
  Co2 Co 0.24749 0.00000 0.00000 1.00000
  Pt1 Pt 0.28692 0.57383 0.61711 1.00000
  Pt2 Pt 0.25905 0.51810 0.01876 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.74095 0.48190 0.98124 1.00000
  Pt5 Pt 0.71308 0.42617 0.38289 1.00000
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