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Ac8OsN2

Alexandria ALEX

Alex-ID: agm005899596 · Space group: C2/m (#12)

Basic Information

Formula
Ac8OsN2
Alex-ID
agm005899596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.77
ų
Cell a
6.8784
Å
Cell b
8.3913
Å
Cell c
8.3913
Å
α angle
62.44
°
β angle
87.43
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8OsN2
Ac
8.00 · 72.7%
Os
1.00 · 9.1%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.4332
eV/atom
Corrected total energy
-64.7675
eV
Raw total energy
-64.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
10.5879
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_303_spg12

Decomposition

Ac4Os Ac AcN

Computed at

2023-09-28 02:39:15

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: agm005899596).

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 agm005899596
data_agm005899596
_cell_length_a     6.87844
_cell_length_b     8.39128
_cell_length_c     8.39128
_cell_angle_alpha  62.43510
_cell_angle_beta   87.43365
_cell_angle_gamma  87.43365
_cell_volume       428.76778
_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 0.75402 0.12312 0.68510 1.00000
  Ac2 Ac 0.24598 0.31490 0.87688 1.00000
  Ac3 Ac 0.73572 0.17349 0.17349 1.00000
  Ac4 Ac 0.26428 0.82651 0.82651 1.00000
  Ac5 Ac 0.75402 0.68510 0.12312 1.00000
  Ac6 Ac 0.24598 0.87688 0.31490 1.00000
  Ac7 Ac 0.25717 0.34437 0.34437 1.00000
  Ac8 Ac 0.74283 0.65563 0.65563 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  N1 N 0.36994 0.18749 0.18749 1.00000
  N2 N 0.63006 0.81251 0.81251 1.00000
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