Cs3(AlH3)2

Alexandria ALEX

Alex-ID: agm006353039 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula

Cs3(AlH3)2

Alex-ID

agm006353039

Elements

Sites

Space group

Pnnm (#58)

Crystal system

orthorhombic

Volume

577.23

Å³

Cell a

5.1919

Cell b

8.4985

Cell c

13.0821

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3(AlH3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0700

eV/atom

Formation energy

-0.2122

eV/atom

Corrected total energy

-63.6655

Raw total energy

-63.6655

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0776

DOS at Fermi level

6.2613

Total magnetisation

1.3547

μB

Additional Information

Prototype ID

A2B3C6_1_spg58

Decomposition

Cs3Al2H9 Cs Al

Computed at

2024-02-24 15:08:46

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: agm006353039).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006353039
data_agm006353039
_cell_length_a     5.19189
_cell_length_b     8.49854
_cell_length_c     13.08212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.22918
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.30192 1.00000
  Cs3 Cs 0.00000 0.50000 0.69808 1.00000
  Cs4 Cs 0.50000 0.00000 0.80192 1.00000
  Cs5 Cs 0.50000 0.00000 0.19808 1.00000
  Cs6 Cs 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.45728 0.34752 0.50000 1.00000
  Al2 Al 0.95728 0.15248 0.00000 1.00000
  Al3 Al 0.04272 0.84752 0.00000 1.00000
  Al4 Al 0.54272 0.65248 0.50000 1.00000
  H1 H 0.13928 0.32462 0.50000 1.00000
  H2 H 0.05577 0.25677 0.89911 1.00000
  H3 H 0.05577 0.25677 0.10089 1.00000
  H4 H 0.55577 0.24323 0.39911 1.00000
  H5 H 0.55577 0.24323 0.60089 1.00000
  H6 H 0.63928 0.17538 0.00000 1.00000
  H7 H 0.36072 0.82462 0.00000 1.00000
  H8 H 0.44423 0.75677 0.60089 1.00000
  H9 H 0.44423 0.75677 0.39911 1.00000
  H10 H 0.94423 0.74323 0.10089 1.00000
  H11 H 0.94423 0.74323 0.89911 1.00000
  H12 H 0.86072 0.67538 0.50000 1.00000

Get direct link