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Al2CdH8Pb

Alexandria ALEX

Alex-ID: agm007483382 · Space group: C2/m (#12)

Basic Information

Formula
Al2CdH8Pb
Alex-ID
agm007483382
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.80
ų
Cell a
5.3587
Å
Cell b
5.3343
Å
Cell c
9.7072
Å
α angle
128.58
°
β angle
95.83
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdH8Pb
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
0.1232
eV/atom
Corrected total energy
-36.5621
eV
Raw total energy
-36.5621
eV

Electronic Structure

Indirect band gap
1.2370
eV
Direct band gap
1.4627
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1153_spg2

Decomposition

CdH4 AlH3 Pb Cd

Computed at

2024-02-09 14:43:15

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: agm007483382).

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 agm007483382
data_agm007483382
_cell_length_a     5.35874
_cell_length_b     5.33434
_cell_length_c     9.70722
_cell_angle_alpha  128.57627
_cell_angle_beta   95.82573
_cell_angle_gamma  109.77864
_cell_volume       184.79989
_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
  Al1 Al 0.54025 0.08986 0.31442 1.00000
  Al2 Al 0.45975 0.91014 0.68558 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80285 0.07495 0.71885 1.00000
  H2 H 0.36463 0.63490 0.72088 1.00000
  H3 H 0.19715 0.92505 0.28115 1.00000
  H4 H 0.63537 0.36510 0.27912 1.00000
  H5 H 0.74522 0.35142 0.54699 1.00000
  H6 H 0.25478 0.64858 0.45301 1.00000
  H7 H 0.62468 0.76714 0.19572 1.00000
  H8 H 0.37532 0.23286 0.80428 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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