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Ba12Al5H2

Alexandria ALEX

Alex-ID: agm006354428 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Al5H2
Alex-ID
agm006354428
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
862.44
ų
Cell a
10.4454
Å
Cell b
10.4454
Å
Cell c
10.8585
Å
α angle
76.93
°
β angle
76.93
°
γ angle
48.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Al5H2
Ba
12.00 · 63.2%
Al
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-48.1942
eV
Raw total energy
-48.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.4919
Total magnetisation
0.3703
μB

Additional Information

Prototype ID

A2B5C12_335_spg12

Decomposition

Ba4Al5 Ba BaH2

Computed at

2024-07-09 13:39:52.011137

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: agm006354428).

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 agm006354428
data_agm006354428
_cell_length_a     10.44539
_cell_length_b     10.44539
_cell_length_c     10.85854
_cell_angle_alpha  76.92776
_cell_angle_beta   76.92776
_cell_angle_gamma  48.71944
_cell_volume       862.43549
_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 0.96457 0.96457 0.82715 1.00000
  Ba2 Ba 0.56709 0.07266 0.10966 1.00000
  Ba3 Ba 0.07266 0.56709 0.10966 1.00000
  Ba4 Ba 0.60737 0.09557 0.56789 1.00000
  Ba5 Ba 0.09557 0.60737 0.56789 1.00000
  Ba6 Ba 0.49261 0.49261 0.19436 1.00000
  Ba7 Ba 0.50739 0.50739 0.80564 1.00000
  Ba8 Ba 0.39263 0.90443 0.43211 1.00000
  Ba9 Ba 0.90443 0.39263 0.43211 1.00000
  Ba10 Ba 0.43291 0.92734 0.89034 1.00000
  Ba11 Ba 0.92734 0.43291 0.89034 1.00000
  Ba12 Ba 0.03543 0.03543 0.17285 1.00000
  Al1 Al 0.30770 0.30770 0.35503 1.00000
  Al2 Al 0.32931 0.32931 0.84555 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.67069 0.67069 0.15445 1.00000
  Al5 Al 0.69230 0.69230 0.64497 1.00000
  H1 H 0.25064 0.74936 0.00000 1.00000
  H2 H 0.74936 0.25064 0.00000 1.00000
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