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Ac(CuO2)2

Alexandria ALEX

Alex-ID: agm006020177 · Space group: Fddd (#70)

Basic Information

Formula
Ac(CuO2)2
Alex-ID
agm006020177
Elements
3
Sites
14
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
203.04
ų
Cell a
6.4752
Å
Cell b
5.7440
Å
Cell c
7.3596
Å
α angle
75.64
°
β angle
63.89
°
γ angle
55.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(CuO2)2
Ac
2.00 · 14.3%
Cu
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-1.9365
eV/atom
Corrected total energy
-91.6332
eV
Raw total energy
-86.0148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
6.8193
Total magnetisation
1.7051
μB

Additional Information

Prototype ID

AB2C4_1363_spg70

Decomposition

Ac(CuO2)2

Computed at

2023-10-14 07:24:36

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: agm006020177).

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 agm006020177
data_agm006020177
_cell_length_a     6.47525
_cell_length_b     5.74404
_cell_length_c     7.35958
_cell_angle_alpha  75.63740
_cell_angle_beta   63.88674
_cell_angle_gamma  55.69563
_cell_volume       203.03762
_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 0.74990 0.50007 0.50013 1.00000
  Ac2 Ac 0.00014 0.99993 0.99987 1.00000
  Cu1 Cu 0.87497 0.75004 0.75001 1.00000
  Cu2 Cu 0.37502 0.24996 0.24999 1.00000
  Cu3 Cu 0.37501 0.74996 0.25001 1.00000
  Cu4 Cu 0.37498 0.25004 0.74999 1.00000
  O1 O 0.59952 0.35611 0.26966 1.00000
  O2 O 0.15050 0.14382 0.23036 1.00000
  O3 O 0.22543 0.64396 0.73010 1.00000
  O4 O 0.04432 0.35616 0.73025 1.00000
  O5 O 0.13082 0.64385 0.26972 1.00000
  O6 O 0.52454 0.85611 0.76988 1.00000
  O7 O 0.70563 0.14391 0.76977 1.00000
  O8 O 0.61923 0.85608 0.23026 1.00000
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