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Y(As3Os)4

Alexandria ALEX

Alex-ID: agm006010763 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Y(As3Os)4
Alex-ID
agm006010763
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
320.26
ų
Cell a
7.4652
Å
Cell b
7.4652
Å
Cell c
7.4652
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(As3Os)4
Y
1.00 · 5.9%
As
12.00 · 70.6%
Os
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-112.3460
eV
Raw total energy
-112.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

As2Os YAs As

Computed at

2023-08-07 15:47:20.771041

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: agm006010763).

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 agm006010763
data_agm006010763
_cell_length_a     7.46519
_cell_length_b     7.46518
_cell_length_c     7.46518
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47133
_cell_angle_gamma  109.47129
_cell_volume       320.25719
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.85146 0.34645 0.19791 1.00000
  As2 As 0.34645 0.49499 0.14854 1.00000
  As3 As 0.80209 0.14854 0.65355 1.00000
  As4 As 0.34645 0.19791 0.85146 1.00000
  As5 As 0.19791 0.85146 0.34645 1.00000
  As6 As 0.65355 0.50501 0.85146 1.00000
  As7 As 0.49499 0.14854 0.34645 1.00000
  As8 As 0.50501 0.85146 0.65355 1.00000
  As9 As 0.65355 0.80209 0.14854 1.00000
  As10 As 0.85146 0.65355 0.50501 1.00000
  As11 As 0.14854 0.34645 0.49499 1.00000
  As12 As 0.14854 0.65355 0.80209 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.00000 0.00000 0.50000 1.00000
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