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Al2CdO

Alexandria ALEX

Alex-ID: agm002115448 · Space group: P2_1/m (#11)

Basic Information

Formula
Al2CdO
Alex-ID
agm002115448
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
129.53
ų
Cell a
4.6454
Å
Cell b
2.9747
Å
Cell c
9.4181
Å
α angle
90.00
°
β angle
95.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdO
Al
4.00 · 50.0%
Cd
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-1.1638
eV/atom
Corrected total energy
-36.0563
eV
Raw total energy
-34.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1304
eV
DOS at Fermi level
1.5028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6186_spg11

Decomposition

Al Al2O3 Cd

Computed at

2021-11-12 12:12:51.975800

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: agm002115448).

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 agm002115448
data_agm002115448
_cell_length_a     4.64540
_cell_length_b     2.97466
_cell_length_c     9.41808
_cell_angle_alpha  90.00000
_cell_angle_beta   95.54651
_cell_angle_gamma  90.00000
_cell_volume       129.53425
_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 0.92794 0.25000 0.68918 1.00000
  Al2 Al 0.07206 0.75000 0.31082 1.00000
  Al3 Al 0.74392 0.25000 0.03932 1.00000
  Al4 Al 0.25608 0.75000 0.96068 1.00000
  Cd1 Cd 0.58132 0.25000 0.36269 1.00000
  Cd2 Cd 0.41868 0.75000 0.63731 1.00000
  O1 O 0.01135 0.25000 0.89235 1.00000
  O2 O 0.98865 0.75000 0.10765 1.00000
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