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La6Cd2O

Alexandria ALEX

Alex-ID: agm005776548 · Space group: C2/m (#12)

Basic Information

Formula
La6Cd2O
Alex-ID
agm005776548
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.19
ų
Cell a
7.2872
Å
Cell b
7.3003
Å
Cell c
10.2669
Å
α angle
90.00
°
β angle
89.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Cd2O
La
12.00 · 66.7%
Cd
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.7858
eV/atom
Corrected total energy
-86.8836
eV
Raw total energy
-85.4790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
18.5649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

La3CdO LaCd La

Computed at

2023-07-09 07:03:56.342962

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: agm005776548).

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 agm005776548
data_agm005776548
_cell_length_a     7.28725
_cell_length_b     7.30034
_cell_length_c     10.26685
_cell_angle_alpha  90.00000
_cell_angle_beta   89.83063
_cell_angle_gamma  90.00000
_cell_volume       546.18788
_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
  La1 La 0.94457 0.99989 0.25655 1.00000
  La2 La 0.75455 0.75543 0.52683 1.00000
  La3 La 0.74572 0.74433 0.97325 1.00000
  La4 La 0.75428 0.24433 0.52675 1.00000
  La5 La 0.74545 0.25543 0.97317 1.00000
  La6 La 0.55543 0.49989 0.24345 1.00000
  La7 La 0.05543 0.00011 0.74345 1.00000
  La8 La 0.24545 0.24457 0.47317 1.00000
  La9 La 0.25428 0.25567 0.02675 1.00000
  La10 La 0.24572 0.75567 0.47325 1.00000
  La11 La 0.25455 0.74457 0.02683 1.00000
  La12 La 0.44457 0.50011 0.75655 1.00000
  Cd1 Cd 0.99628 0.49999 0.74848 1.00000
  Cd2 Cd 0.50372 0.99999 0.75152 1.00000
  Cd3 Cd 0.49628 0.00001 0.24848 1.00000
  Cd4 Cd 0.00372 0.50001 0.25152 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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