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Sc2B4Os5

Alexandria ALEX

Alex-ID: agm005234522 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sc2B4Os5
Alex-ID
agm005234522
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
263.41
ų
Cell a
3.0262
Å
Cell b
8.5670
Å
Cell c
10.1604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2B4Os5
Sc
4.00 · 18.2%
B
8.00 · 36.4%
Os
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-201.2497
eV
Raw total energy
-201.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.3790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_46_spg55

Decomposition

ScB2Os Os

Computed at

2023-05-08 19:56:58.868679

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: agm005234522).

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 agm005234522
data_agm005234522
_cell_length_a     3.02618
_cell_length_b     8.56703
_cell_length_c     10.16036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.41092
_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
  Sc1 Sc 0.50000 0.84359 0.31951 1.00000
  Sc2 Sc 0.50000 0.15641 0.68049 1.00000
  Sc3 Sc 0.50000 0.34359 0.18049 1.00000
  Sc4 Sc 0.50000 0.65641 0.81951 1.00000
  B1 B 0.50000 0.64827 0.10159 1.00000
  B2 B 0.50000 0.35173 0.89841 1.00000
  B3 B 0.50000 0.53820 0.41026 1.00000
  B4 B 0.50000 0.46180 0.58974 1.00000
  B5 B 0.50000 0.14827 0.39841 1.00000
  B6 B 0.50000 0.85173 0.60159 1.00000
  B7 B 0.50000 0.03820 0.08974 1.00000
  B8 B 0.50000 0.96180 0.91026 1.00000
  Os1 Os 0.00000 0.84100 0.04810 1.00000
  Os2 Os 0.00000 0.15900 0.95190 1.00000
  Os3 Os 0.00000 0.34100 0.45190 1.00000
  Os4 Os 0.00000 0.65900 0.54810 1.00000
  Os5 Os 0.00000 0.59560 0.26168 1.00000
  Os6 Os 0.00000 0.40440 0.73832 1.00000
  Os7 Os 0.00000 0.09560 0.23832 1.00000
  Os8 Os 0.00000 0.90440 0.76168 1.00000
  Os9 Os 0.00000 0.50000 0.00000 1.00000
  Os10 Os 0.00000 0.00000 0.50000 1.00000
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