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CrCd2H8Pb

Alexandria ALEX

Alex-ID: agm007239674 · Space group: P-1 (#2)

Basic Information

Formula
CrCd2H8Pb
Alex-ID
agm007239674
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.97
ų
Cell a
4.8929
Å
Cell b
4.6889
Å
Cell c
6.7216
Å
α angle
89.88
°
β angle
89.52
°
γ angle
122.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd2H8Pb
Cr
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.1844
eV/atom
Corrected total energy
-38.8837
eV
Raw total energy
-38.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2016
eV
DOS at Fermi level
1.0656
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

CdH4 CrH Pb Cd

Computed at

2024-02-08 02:07:59

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: agm007239674).

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 agm007239674
data_agm007239674
_cell_length_a     4.89286
_cell_length_b     4.68886
_cell_length_c     6.72157
_cell_angle_alpha  89.88399
_cell_angle_beta   89.51522
_cell_angle_gamma  122.55443
_cell_volume       129.96863
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.65419 0.32432 0.16690 1.00000
  Cd2 Cd 0.34581 0.67568 0.83310 1.00000
  H1 H 0.88668 0.19188 0.83442 1.00000
  H2 H 0.74758 0.63190 0.88174 1.00000
  H3 H 0.28427 0.06546 0.82388 1.00000
  H4 H 0.11332 0.80812 0.16558 1.00000
  H5 H 0.25242 0.36810 0.11826 1.00000
  H6 H 0.71573 0.93454 0.17612 1.00000
  H7 H 0.66704 0.35664 0.45068 1.00000
  H8 H 0.33296 0.64336 0.54932 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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