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AcCd2O6

Alexandria ALEX

Alex-ID: agm097900482 · Space group: P1 (#1)

Basic Information

Formula
AcCd2O6
Alex-ID
agm097900482
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.14
ų
Cell a
4.9222
Å
Cell b
4.1857
Å
Cell c
7.2446
Å
α angle
88.79
°
β angle
88.46
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd2O6
Ac
1.00 · 11.1%
Cd
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-1.6950
eV/atom
Corrected total energy
-50.9602
eV
Raw total energy
-46.7464
eV

Electronic Structure

Indirect band gap
0.2232
eV
Direct band gap
0.2468
eV
DOS at Fermi level
0.8438
Total magnetisation
1.0516
μB

Additional Information

Prototype ID

AB2C6_2919_spg12

Decomposition

AcO3 CdO4 CdO

Computed at

2025-04-07 04:07:55

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: agm097900482).

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 agm097900482
data_agm097900482
_cell_length_a     4.92221
_cell_length_b     4.18566
_cell_length_c     7.24457
_cell_angle_alpha  88.79481
_cell_angle_beta   88.45892
_cell_angle_gamma  91.19076
_cell_volume       149.13669
_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 0.42330 0.57179 0.29029 1.00000
  Cd1 Cd 0.40057 0.06515 0.83459 1.00000
  Cd2 Cd 0.91215 0.06612 0.49290 1.00000
  O1 O 0.16752 0.54532 0.91683 1.00000
  O2 O 0.40832 0.07601 0.53586 1.00000
  O3 O 0.91894 0.56776 0.38734 1.00000
  O4 O 0.91262 0.60378 0.85811 1.00000
  O5 O 0.47028 0.08125 0.12252 1.00000
  O6 O 0.88631 0.92282 0.81155 1.00000
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