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Ac3Cr2Os7

Alexandria ALEX

Alex-ID: agm025444581 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Cr2Os7
Alex-ID
agm025444581
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.40
ų
Cell a
8.9222
Å
Cell b
8.9222
Å
Cell c
8.9222
Å
α angle
36.90
°
β angle
36.90
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cr2Os7
Ac
3.00 · 25.0%
Cr
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
0.1731
eV/atom
Corrected total energy
-108.1035
eV
Raw total energy
-108.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4201
Total magnetisation
0.7698
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CrOs3 Ac3Os

Computed at

2024-10-14 12:00:18.480103

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: agm025444581).

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 agm025444581
data_agm025444581
_cell_length_a     8.92219
_cell_length_b     8.92219
_cell_length_c     8.92219
_cell_angle_alpha  36.90191
_cell_angle_beta   36.90191
_cell_angle_gamma  36.90191
_cell_volume       229.40465
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.85902 0.85902 0.85902 1.00000
  Ac3 Ac 0.14098 0.14098 0.14098 1.00000
  Cr1 Cr 0.65781 0.65781 0.65781 1.00000
  Cr2 Cr 0.34219 0.34219 0.34219 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41870 0.41870 0.93015 1.00000
  Os3 Os 0.41870 0.93015 0.41870 1.00000
  Os4 Os 0.93015 0.41870 0.41870 1.00000
  Os5 Os 0.58130 0.58130 0.06985 1.00000
  Os6 Os 0.06985 0.58130 0.58130 1.00000
  Os7 Os 0.58130 0.06985 0.58130 1.00000
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