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Y4InOs

Alexandria ALEX

Alex-ID: agm005804206 · Space group: C2/c (#15)

Basic Information

Formula
Y4InOs
Alex-ID
agm005804206
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.26
ų
Cell a
6.1483
Å
Cell b
7.9120
Å
Cell c
7.9120
Å
α angle
112.60
°
β angle
99.78
°
γ angle
99.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4InOs
Y
8.00 · 66.7%
In
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-83.6635
eV
Raw total energy
-83.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.9320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y4InOs

Computed at

2023-07-31 15:10:21.371097

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: agm005804206).

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 agm005804206
data_agm005804206
_cell_length_a     6.14831
_cell_length_b     7.91203
_cell_length_c     7.91203
_cell_angle_alpha  112.59939
_cell_angle_beta   99.78274
_cell_angle_gamma  99.78272
_cell_volume       338.26072
_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 0.88681 0.64696 0.79658 1.00000
  Y2 Y 0.04885 0.93972 0.27680 1.00000
  Y3 Y 0.61319 0.20342 0.35304 1.00000
  Y4 Y 0.45115 0.72320 0.06028 1.00000
  Y5 Y 0.54885 0.27680 0.93972 1.00000
  Y6 Y 0.38681 0.79658 0.64696 1.00000
  Y7 Y 0.95115 0.06028 0.72320 1.00000
  Y8 Y 0.11319 0.35304 0.20342 1.00000
  In1 In 0.75000 0.62552 0.37448 1.00000
  In2 In 0.25000 0.37448 0.62552 1.00000
  Os1 Os 0.25000 0.99946 0.00054 1.00000
  Os2 Os 0.75000 0.00054 0.99946 1.00000
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