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BaScSbH2

Alexandria ALEX

Alex-ID: agm007283889 · Space group: Cmcm (#63)

Basic Information

Formula
BaScSbH2
Alex-ID
agm007283889
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.02
ų
Cell a
6.7944
Å
Cell b
6.7944
Å
Cell c
7.4549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaScSbH2
Ba
2.00 · 20.0%
Sc
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.8317
eV/atom
Corrected total energy
-46.0293
eV
Raw total energy
-46.0293
eV

Electronic Structure

Indirect band gap
0.2964
eV
Direct band gap
0.6253
eV
DOS at Fermi level
0.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

BaSb ScH2

Computed at

2024-11-01 20:48:09.957113

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: agm007283889).

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 agm007283889
data_agm007283889
_cell_length_a     6.79442
_cell_length_b     6.79442
_cell_length_c     7.45492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.81123
_cell_volume       208.01898
_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
  Ba1 Ba 0.77970 0.22030 0.25000 1.00000
  Ba2 Ba 0.22030 0.77970 0.75000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.05740 0.94260 0.25000 1.00000
  Sb2 Sb 0.94260 0.05740 0.75000 1.00000
  H1 H 0.34467 0.65533 0.05879 1.00000
  H2 H 0.65533 0.34467 0.94121 1.00000
  H3 H 0.34467 0.65533 0.44121 1.00000
  H4 H 0.65533 0.34467 0.55879 1.00000
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