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BaLa3Sc4HO12

Alexandria ALEX

Alex-ID: agm005235137 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
BaLa3Sc4HO12
Alex-ID
agm005235137
Elements
5
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
280.96
ų
Cell a
5.7729
Å
Cell b
5.8752
Å
Cell c
8.2849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa3Sc4HO12
Ba
1.00 · 4.8%
La
3.00 · 14.3%
Sc
4.00 · 19.0%
H
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-3.6553
eV/atom
Corrected total energy
-181.5317
eV
Raw total energy
-173.1042
eV

Electronic Structure

Indirect band gap
3.8365
eV
Direct band gap
3.8365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E12_27_spg6

Decomposition

LaScO3 BaLa2Sc2O7 Ba(HO)2 Sc2O3

Computed at

2024-10-05 15:32:14

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: agm005235137).

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 agm005235137
data_agm005235137
_cell_length_a     5.77293
_cell_length_b     5.87521
_cell_length_c     8.28491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.02383
_cell_volume       280.95580
_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 0.50056 0.47976 0.25000 1.00000
  La1 La 0.97968 0.95000 0.25000 1.00000
  La2 La 0.48233 0.55259 0.75000 1.00000
  La3 La 0.01881 0.03455 0.75000 1.00000
  Sc1 Sc 0.99408 0.50285 0.98130 1.00000
  Sc2 Sc 0.50538 0.00889 0.50082 1.00000
  Sc3 Sc 0.99408 0.50285 0.51870 1.00000
  Sc4 Sc 0.50538 0.00889 0.99918 1.00000
  H1 H 0.94403 0.39081 0.25000 1.00000
  O1 O 0.38981 0.00251 0.25000 1.00000
  O2 O 0.05430 0.52146 0.25000 1.00000
  O3 O 0.60528 0.98120 0.75000 1.00000
  O4 O 0.88783 0.45700 0.75000 1.00000
  O5 O 0.73161 0.72967 0.03402 1.00000
  O6 O 0.80349 0.21073 0.43841 1.00000
  O7 O 0.28553 0.28850 0.56333 1.00000
  O8 O 0.22211 0.78141 0.93885 1.00000
  O9 O 0.28553 0.28850 0.93667 1.00000
  O10 O 0.22211 0.78141 0.56115 1.00000
  O11 O 0.73161 0.72967 0.46598 1.00000
  O12 O 0.80349 0.21073 0.06159 1.00000
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