Ba4Al3(Cd2H11)2

Alexandria ALEX

Alex-ID: agm006388331 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula

Ba4Al3(Cd2H11)2

Alex-ID

agm006388331

Elements

Sites

Space group

P-43m (#215)

Crystal system

cubic

Volume

425.11

Å³

Cell a

7.5191

Cell b

7.5191

Cell c

7.5191

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4Al3(Cd2H11)2

4.00 · 12.1%

3.00 · 9.1%

4.00 · 12.1%

22.00 · 66.7%

Energy & Stability

Energy above hull

0.1813

eV/atom

Formation energy

-0.1680

eV/atom

Corrected total energy

-99.4414

Raw total energy

-99.4414

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.5047

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C4D22_0_spg215

Decomposition

BaCd11 BaAlH5 Ba2AlH7 CdH4

Computed at

2024-08-07 18:42:18.123607

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: agm006388331).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006388331
data_agm006388331
_cell_length_a     7.51910
_cell_length_b     7.51910
_cell_length_c     7.51910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.10561
_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 0.78997 0.78997 0.21003 1.00000
  Ba2 Ba 0.78997 0.21003 0.78997 1.00000
  Ba3 Ba 0.21003 0.78997 0.78997 1.00000
  Ba4 Ba 0.21003 0.21003 0.21003 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.29775 0.29775 0.70225 1.00000
  Cd2 Cd 0.29775 0.70225 0.29775 1.00000
  Cd3 Cd 0.70225 0.29775 0.29775 1.00000
  Cd4 Cd 0.70225 0.70225 0.70225 1.00000
  H1 H 0.50000 0.00000 0.73065 1.00000
  H2 H 0.00000 0.26935 0.50000 1.00000
  H3 H 0.26935 0.50000 0.00000 1.00000
  H4 H 0.50000 0.26935 0.00000 1.00000
  H5 H 0.00000 0.50000 0.73065 1.00000
  H6 H 0.26935 0.00000 0.50000 1.00000
  H7 H 0.50000 0.00000 0.26935 1.00000
  H8 H 0.00000 0.73065 0.50000 1.00000
  H9 H 0.50000 0.73065 0.00000 1.00000
  H10 H 0.00000 0.50000 0.26935 1.00000
  H11 H 0.73065 0.50000 0.00000 1.00000
  H12 H 0.73065 0.00000 0.50000 1.00000
  H13 H 0.50000 0.50000 0.75652 1.00000
  H14 H 0.50000 0.24348 0.50000 1.00000
  H15 H 0.24348 0.50000 0.50000 1.00000
  H16 H 0.50000 0.50000 0.24348 1.00000
  H17 H 0.50000 0.75652 0.50000 1.00000
  H18 H 0.75652 0.50000 0.50000 1.00000
  H19 H 0.14944 0.14944 0.85056 1.00000
  H20 H 0.14944 0.85056 0.14944 1.00000
  H21 H 0.85056 0.14944 0.14944 1.00000
  H22 H 0.85056 0.85056 0.85056 1.00000

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