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CsAlReH6

Alexandria ALEX

Alex-ID: agm007661491 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsAlReH6
Alex-ID
agm007661491
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.33
ų
Cell a
4.6708
Å
Cell b
4.6708
Å
Cell c
6.3923
Å
α angle
86.72
°
β angle
86.72
°
γ angle
57.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlReH6
Cs
1.00 · 11.1%
Al
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-38.2992
eV
Raw total energy
-38.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

Al11Re4 AlReH8 Cs2ReH9 AlRe

Computed at

2024-03-10 18:03:10.688459

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: agm007661491).

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 agm007661491
data_agm007661491
_cell_length_a     4.67076
_cell_length_b     4.67076
_cell_length_c     6.39229
_cell_angle_alpha  86.72245
_cell_angle_beta   86.72245
_cell_angle_gamma  57.47210
_cell_volume       117.32789
_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 0.99890 0.99890 0.98319 1.00000
  Al1 Al 0.69528 0.69528 0.47025 1.00000
  Re1 Re 0.33504 0.33504 0.48541 1.00000
  H1 H 0.50538 0.04443 0.68771 1.00000
  H2 H 0.12889 0.12889 0.49514 1.00000
  H3 H 0.51068 0.51068 0.30609 1.00000
  H4 H 0.27260 0.27260 0.23556 1.00000
  H5 H 0.50143 0.50143 0.64908 1.00000
  H6 H 0.04443 0.50538 0.68771 1.00000
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