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Ac2B4Os5

Alexandria ALEX

Alex-ID: agm005666548 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2B4Os5
Alex-ID
agm005666548
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
167.43
ų
Cell a
5.5752
Å
Cell b
5.9049
Å
Cell c
6.4073
Å
α angle
78.15
°
β angle
64.21
°
γ angle
61.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2B4Os5
Ac
2.00 · 18.2%
B
4.00 · 36.4%
Os
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.2348
eV/atom
Corrected total energy
-93.6582
eV
Raw total energy
-93.6582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
8.9917
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Ac(BOs)2 Os

Computed at

2023-06-21 09:55:53.259104

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: agm005666548).

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 agm005666548
data_agm005666548
_cell_length_a     5.57522
_cell_length_b     5.90492
_cell_length_c     6.40728
_cell_angle_alpha  78.14776
_cell_angle_beta   64.21030
_cell_angle_gamma  61.83046
_cell_volume       167.42992
_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 0.85487 0.00000 0.29027 1.00000
  Ac2 Ac 0.14513 1.00000 0.70973 1.00000
  B1 B 0.46909 0.32288 0.73893 1.00000
  B2 B 0.53091 0.67712 0.26107 1.00000
  B3 B 0.20802 0.32288 0.26107 1.00000
  B4 B 0.79198 0.67712 0.73893 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.50000 0.00000 1.00000
  Os4 Os 0.25000 0.50000 0.50000 1.00000
  Os5 Os 0.75000 0.50000 0.50000 1.00000
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