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Ac4OsO10

Alexandria ALEX

Alex-ID: agm005994816 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ac4OsO10
Alex-ID
agm005994816
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
234.02
ų
Cell a
5.8199
Å
Cell b
6.9769
Å
Cell c
6.9769
Å
α angle
79.98
°
β angle
65.35
°
γ angle
65.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4OsO10
Ac
4.00 · 26.7%
Os
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
-2.7624
eV/atom
Corrected total energy
-118.6816
eV
Raw total energy
-111.6587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7184
Total magnetisation
3.3403
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ac2OsO6 AcO2

Computed at

2023-08-08 10:15:37.157191

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: agm005994816).

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 agm005994816
data_agm005994816
_cell_length_a     5.81986
_cell_length_b     6.97694
_cell_length_c     6.97694
_cell_angle_alpha  79.98220
_cell_angle_beta   65.34976
_cell_angle_gamma  65.34976
_cell_volume       234.01651
_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 0.39897 0.80018 0.40189 1.00000
  Ac2 Ac 0.80086 0.59811 0.80018 1.00000
  Ac3 Ac 0.19914 0.40189 0.19982 1.00000
  Ac4 Ac 0.60103 0.19982 0.59811 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.70104 0.25844 0.92102 1.00000
  O3 O 0.04052 0.07898 0.25844 1.00000
  O4 O 0.37794 0.92102 0.74156 1.00000
  O5 O 0.88050 0.74156 0.07898 1.00000
  O6 O 0.29896 0.74156 0.07898 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.11950 0.25844 0.92102 1.00000
  O9 O 0.62206 0.07898 0.25844 1.00000
  O10 O 0.95948 0.92102 0.74156 1.00000
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