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Ba2(ScH3)3

Alexandria ALEX

Alex-ID: agm006197243 · Space group: C2/m (#12)

Basic Information

Formula
Ba2(ScH3)3
Alex-ID
agm006197243
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.28
ų
Cell a
5.5168
Å
Cell b
5.4650
Å
Cell c
7.7686
Å
α angle
90.00
°
β angle
92.12
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(ScH3)3
Ba
2.00 · 14.3%
Sc
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
-0.4238
eV/atom
Corrected total energy
-57.9309
eV
Raw total energy
-57.9309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.7847
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A2B3C9_653_spg1

Decomposition

ScH2 Ba BaH2

Computed at

2024-02-07 11:34:08

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: agm006197243).

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 agm006197243
data_agm006197243
_cell_length_a     5.51680
_cell_length_b     5.46502
_cell_length_c     7.76858
_cell_angle_alpha  90.00219
_cell_angle_beta   92.11899
_cell_angle_gamma  119.69041
_cell_volume       203.28430
_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 0.34718 0.67358 0.67065 1.00000
  Ba2 Ba 0.65282 0.32642 0.32935 1.00000
  Sc1 Sc 0.32812 0.66406 0.13551 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.67188 0.33594 0.86449 1.00000
  H1 H 0.12471 0.85121 0.23054 1.00000
  H2 H 0.12472 0.27350 0.23055 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.87528 0.72650 0.76945 1.00000
  H5 H 0.44409 0.22204 0.64007 1.00000
  H6 H 0.55591 0.77796 0.35993 1.00000
  H7 H 0.87529 0.14879 0.76946 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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