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AcAl2Cd9

Alexandria ALEX

Alex-ID: agm101213964 · Space group: P6/mmm (#191)

Basic Information

Formula
AcAl2Cd9
Alex-ID
agm101213964
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
292.54
ų
Cell a
9.2239
Å
Cell b
9.2239
Å
Cell c
3.9703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2Cd9
Ac
1.00 · 8.3%
Al
2.00 · 16.7%
Cd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-20.0812
eV
Raw total energy
-20.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

AcAl4 AcCd11 Al

Computed at

2025-05-18 10:21:08

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: agm101213964).

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 agm101213964
data_agm101213964
_cell_length_a     9.22388
_cell_length_b     9.22388
_cell_length_c     3.97028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.53573
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Cd1 Cd 0.19051 0.38102 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.19051 0.80949 0.50000 1.00000
  Cd5 Cd 0.80949 0.61898 0.50000 1.00000
  Cd6 Cd 0.38102 0.19051 0.50000 1.00000
  Cd7 Cd 0.80949 0.19051 0.50000 1.00000
  Cd8 Cd 0.50000 0.50000 0.00000 1.00000
  Cd9 Cd 0.61898 0.80949 0.50000 1.00000
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