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AcCd2CuO5

Alexandria ALEX

Alex-ID: agm005175609 · Space group: I4/mcm (#140)

Basic Information

Formula
AcCd2CuO5
Alex-ID
agm005175609
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
240.78
ų
Cell a
6.4790
Å
Cell b
6.4790
Å
Cell c
7.3409
Å
α angle
116.19
°
β angle
116.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd2CuO5
Ac
2.00 · 11.1%
Cd
4.00 · 22.2%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
-1.7306
eV/atom
Corrected total energy
-100.9644
eV
Raw total energy
-93.9415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.1598
Total magnetisation
4.0657
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

AcCuO3 CdO

Computed at

2023-01-17 10:26:10.907047

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: agm005175609).

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 agm005175609
data_agm005175609
_cell_length_a     6.47900
_cell_length_b     6.47900
_cell_length_c     7.34093
_cell_angle_alpha  116.18641
_cell_angle_beta   116.18641
_cell_angle_gamma  90.00000
_cell_volume       240.77835
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Cd1 Cd 0.16603 0.33397 0.00000 1.00000
  Cd2 Cd 0.66603 0.16603 1.00000 1.00000
  Cd3 Cd 0.33397 0.83397 0.00000 1.00000
  Cd4 Cd 0.83397 0.66603 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98826 0.48826 0.28147 1.00000
  O2 O 0.70679 0.20679 0.71853 1.00000
  O3 O 0.01174 0.51174 0.71853 1.00000
  O4 O 0.20679 0.01174 0.71853 1.00000
  O5 O 0.51174 0.70679 0.71853 1.00000
  O6 O 0.79321 0.98826 0.28147 1.00000
  O7 O 0.48826 0.29321 0.28147 1.00000
  O8 O 0.29321 0.79321 0.28147 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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