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SrScB

Alexandria ALEX

Alex-ID: agm003039983 · Space group: Cmcm (#63)

Basic Information

Formula
SrScB
Alex-ID
agm003039983
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.02
ų
Cell a
3.2673
Å
Cell b
12.6699
Å
Cell c
3.5126
Å
α angle
97.93
°
β angle
90.00
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrScB
Sc
2.00 · 33.3%
Sr
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-30.1926
eV
Raw total energy
-30.1926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.2971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1005_spg63

Decomposition

ScB2 Sr Sc

Computed at

2015-04-24 10:35:17

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: agm003039983).

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 agm003039983
data_agm003039983
_cell_length_a     3.26727
_cell_length_b     12.66991
_cell_length_c     3.51260
_cell_angle_alpha  97.93211
_cell_angle_beta   89.99968
_cell_angle_gamma  90.08701
_cell_volume       144.01611
_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 0.54432 0.64585 0.66306 1.00000
  Sc2 Sc 0.04561 0.86199 0.77044 1.00000
  Sr1 Sr 0.54685 0.11170 0.39301 1.00000
  Sr2 Sr 0.04184 0.39615 0.03934 1.00000
  B1 B 0.04482 0.72621 0.20286 1.00000
  B2 B 0.54514 0.78162 0.23064 1.00000
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