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CsAl(CuH4)2

Alexandria ALEX

Alex-ID: agm007485183 · Space group: R-3 (#148)

Basic Information

Formula
CsAl(CuH4)2
Alex-ID
agm007485183
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
148.03
ų
Cell a
7.9461
Å
Cell b
7.9461
Å
Cell c
7.9461
Å
α angle
35.09
°
β angle
35.09
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl(CuH4)2
Cs
1.00 · 8.3%
Al
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
0.0935
eV/atom
Corrected total energy
-37.7176
eV
Raw total energy
-37.7175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3830
eV
DOS at Fermi level
2.9011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

CsAlH4 CsAlH12 Cu

Computed at

2024-02-09 14:27:45

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: agm007485183).

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 agm007485183
data_agm007485183
_cell_length_a     7.94605
_cell_length_b     7.94605
_cell_length_c     7.94605
_cell_angle_alpha  35.08637
_cell_angle_beta   35.08637
_cell_angle_gamma  35.08637
_cell_volume       148.03402
_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 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.71301 0.71301 0.71301 1.00000
  Cu2 Cu 0.28699 0.28699 0.28699 1.00000
  H1 H 0.78177 0.78177 0.78177 1.00000
  H2 H 0.35260 0.03280 0.75484 1.00000
  H3 H 0.21823 0.21823 0.21823 1.00000
  H4 H 0.03280 0.75484 0.35260 1.00000
  H5 H 0.96720 0.24516 0.64740 1.00000
  H6 H 0.75484 0.35260 0.03280 1.00000
  H7 H 0.24516 0.64740 0.96720 1.00000
  H8 H 0.64740 0.96720 0.24516 1.00000
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