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Ac5Co2Os

Alexandria ALEX

Alex-ID: agm005989367 · Space group: Cmcm (#63)

Basic Information

Formula
Ac5Co2Os
Alex-ID
agm005989367
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
561.84
ų
Cell a
5.7250
Å
Cell b
7.3494
Å
Cell c
14.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Co2Os
Ac
10.00 · 62.5%
Co
4.00 · 25.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.0817
eV/atom
Corrected total energy
-90.7326
eV
Raw total energy
-90.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4171
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

AcCo Ac3Os

Computed at

2023-08-24 04:49:20

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: agm005989367).

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 agm005989367
data_agm005989367
_cell_length_a     5.72496
_cell_length_b     7.34940
_cell_length_c     14.49808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.92244
_cell_volume       561.83694
_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 0.95253 0.90505 0.88163 1.00000
  Ac2 Ac 0.95253 0.90505 0.61837 1.00000
  Ac3 Ac 0.32742 0.65485 0.43292 1.00000
  Ac4 Ac 0.32742 0.65485 0.06708 1.00000
  Ac5 Ac 0.75100 0.50199 0.25000 1.00000
  Ac6 Ac 0.24900 0.49801 0.75000 1.00000
  Ac7 Ac 0.67258 0.34515 0.56708 1.00000
  Ac8 Ac 0.67258 0.34515 0.93292 1.00000
  Ac9 Ac 0.04747 0.09495 0.11837 1.00000
  Ac10 Ac 0.04747 0.09495 0.38163 1.00000
  Co1 Co 0.85591 0.71182 0.44205 1.00000
  Co2 Co 0.85591 0.71182 0.05795 1.00000
  Co3 Co 0.14409 0.28818 0.55795 1.00000
  Co4 Co 0.14409 0.28818 0.94205 1.00000
  Os1 Os 0.79697 0.59394 0.75000 1.00000
  Os2 Os 0.20303 0.40606 0.25000 1.00000
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