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Sc2(BH3)3

Alexandria ALEX

Alex-ID: agm006192255 · Space group: P1 (#1)

Basic Information

Formula
Sc2(BH3)3
Alex-ID
agm006192255
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.83
ų
Cell a
11.3059
Å
Cell b
14.6850
Å
Cell c
8.0904
Å
α angle
26.94
°
β angle
168.31
°
γ angle
156.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2(BH3)3
Sc
2.00 · 14.3%
B
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
-0.2768
eV/atom
Corrected total energy
-65.7285
eV
Raw total energy
-65.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3306
eV
DOS at Fermi level
1.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1502_spg1

Decomposition

ScB2 Sc(BH4)3 ScH2

Computed at

2024-02-01 19:24:18

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: agm006192255).

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 agm006192255
data_agm006192255
_cell_length_a     11.30593
_cell_length_b     14.68501
_cell_length_c     8.09044
_cell_angle_alpha  26.93656
_cell_angle_beta   168.30638
_cell_angle_gamma  156.94782
_cell_volume       105.82934
_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 0.38596 0.74342 0.78127 1.00000
  Sc2 Sc 0.56673 0.23418 0.12221 1.00000
  B1 B 0.41883 0.81976 0.28186 1.00000
  B2 B 0.89707 0.97099 0.85996 1.00000
  B3 B 0.69165 0.36482 0.62813 1.00000
  H1 H 0.23590 0.90854 0.50748 1.00000
  H2 H 0.12413 0.37991 0.09859 1.00000
  H3 H 0.56545 0.93004 0.16851 1.00000
  H4 H 0.80780 0.74963 0.58280 1.00000
  H5 H 0.42023 0.63162 0.54683 1.00000
  H6 H 0.15824 0.17659 0.18241 1.00000
  H7 H 0.26565 0.19682 0.00776 1.00000
  H8 H 0.87029 0.36184 0.02144 1.00000
  H9 H 0.59206 0.53184 0.21076 1.00000
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