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AcDy(CO4)2

Alexandria ALEX

Alex-ID: agm004874824 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcDy(CO4)2
Alex-ID
agm004874824
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.47
ų
Cell a
5.0479
Å
Cell b
5.0207
Å
Cell c
6.7072
Å
α angle
68.03
°
β angle
67.89
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy(CO4)2
Ac
1.00 · 8.3%
Dy
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-2.4721
eV/atom
Corrected total energy
-96.4906
eV
Raw total energy
-90.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
7.0277
Total magnetisation
2.0159
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Dy2CO5 Ac(CO3)2 DyO5 AcO3

Computed at

2022-12-19 07:39:29.189011

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: agm004874824).

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 agm004874824
data_agm004874824
_cell_length_a     5.04795
_cell_length_b     5.02073
_cell_length_c     6.70723
_cell_angle_alpha  68.02557
_cell_angle_beta   67.89492
_cell_angle_gamma  59.82051
_cell_volume       132.46515
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  C1 C 0.26441 0.26411 0.20708 1.00000
  C2 C 0.73559 0.73589 0.79292 1.00000
  O1 O 0.91201 0.45939 0.71658 1.00000
  O2 O 0.66154 0.65395 0.02297 1.00000
  O3 O 0.08799 0.54061 0.28342 1.00000
  O4 O 0.33846 0.34605 0.97703 1.00000
  O5 O 0.54095 0.08764 0.28058 1.00000
  O6 O 0.45905 0.91236 0.71942 1.00000
  O7 O 0.09083 0.08764 0.28058 1.00000
  O8 O 0.90917 0.91236 0.71942 1.00000
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