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Ac4AsOsI2

Alexandria ALEX

Alex-ID: agm004837992 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4AsOsI2
Alex-ID
agm004837992
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
298.95
ų
Cell a
4.4082
Å
Cell b
8.0678
Å
Cell c
8.7249
Å
α angle
105.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AsOsI2
Ac
4.00 · 50.0%
As
1.00 · 12.5%
Os
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.9462
eV/atom
Corrected total energy
-42.9825
eV
Raw total energy
-42.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac6As5I Ac2AsI2 Ac6Os2I3 Ac2Os2I

Computed at

2022-07-13 08:38:16.742379

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: agm004837992).

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 agm004837992
data_agm004837992
_cell_length_a     4.40819
_cell_length_b     8.06780
_cell_length_c     8.72493
_cell_angle_alpha  105.54080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.95279
_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 0.50000 0.25287 0.19023 1.00000
  Ac2 Ac 0.50000 0.74713 0.80977 1.00000
  Ac3 Ac 0.00000 0.29065 0.81327 1.00000
  Ac4 Ac 0.00000 0.70935 0.18673 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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