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HEAS Data Platform · Materials Science Database

AlCdNi2H

Alexandria ALEX

Alex-ID: agm007604629 · Space group: Cmcm (#63)

Basic Information

Formula
AlCdNi2H
Alex-ID
agm007604629
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.92
ų
Cell a
5.6607
Å
Cell b
5.6607
Å
Cell c
7.5715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCdNi2H
Al
2.00 · 20.0%
Cd
2.00 · 20.0%
Ni
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-40.3285
eV
Raw total energy
-40.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.9856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

CdH4 AlNi3H AlNi Cd

Computed at

2024-06-24 12:09:52.625897

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: agm007604629).

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 agm007604629
data_agm007604629
_cell_length_a     5.66072
_cell_length_b     5.66072
_cell_length_c     7.57151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.37804
_cell_volume       119.92086
_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 0.75948 0.24052 0.75000 1.00000
  Al2 Al 0.24052 0.75948 0.25000 1.00000
  Cd1 Cd 0.02232 0.97768 0.75000 1.00000
  Cd2 Cd 0.97768 0.02232 0.25000 1.00000
  Ni1 Ni 0.35284 0.64716 0.97387 1.00000
  Ni2 Ni 0.64716 0.35284 0.02613 1.00000
  Ni3 Ni 0.35284 0.64716 0.52613 1.00000
  Ni4 Ni 0.64716 0.35284 0.47387 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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