Navigation

HEAS Data Platform · Materials Science Database

Y3B7Os

Alexandria ALEX

Alex-ID: agm005992973 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3B7Os
Alex-ID
agm005992973
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.51
ų
Cell a
3.5245
Å
Cell b
8.0755
Å
Cell c
9.3427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3B7Os
Y
6.00 · 27.3%
B
14.00 · 63.6%
Os
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-168.4269
eV
Raw total energy
-168.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5258
eV
DOS at Fermi level
3.4138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

Y3B7Os

Computed at

2023-08-11 13:50:09.293267

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: agm005992973).

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 agm005992973
data_agm005992973
_cell_length_a     3.52452
_cell_length_b     8.07551
_cell_length_c     9.34273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.60466
_cell_volume       259.50632
_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 0.10583 0.21165 0.43959 1.00000
  Y2 Y 0.89417 0.78835 0.56041 1.00000
  Y3 Y 0.24456 0.48911 0.75000 1.00000
  Y4 Y 0.75544 0.51089 0.25000 1.00000
  Y5 Y 0.10583 0.21165 0.06041 1.00000
  Y6 Y 0.89417 0.78835 0.93959 1.00000
  B1 B 0.45751 0.91502 0.75000 1.00000
  B2 B 0.54249 0.08498 0.25000 1.00000
  B3 B 0.47897 0.95795 0.40370 1.00000
  B4 B 0.52103 0.04205 0.59630 1.00000
  B5 B 0.52103 0.04205 0.90370 1.00000
  B6 B 0.47897 0.95795 0.09630 1.00000
  B7 B 0.36818 0.73635 0.34919 1.00000
  B8 B 0.63182 0.26365 0.65081 1.00000
  B9 B 0.27281 0.54561 0.46580 1.00000
  B10 B 0.72719 0.45439 0.53420 1.00000
  B11 B 0.72719 0.45439 0.96580 1.00000
  B12 B 0.27281 0.54561 0.03420 1.00000
  B13 B 0.36818 0.73635 0.15081 1.00000
  B14 B 0.63182 0.26365 0.84919 1.00000
  Os1 Os 0.94578 0.89157 0.25000 1.00000
  Os2 Os 0.05422 0.10843 0.75000 1.00000
Get direct link