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AcLa2CuO5

Alexandria ALEX

Alex-ID: agm005145135 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
AcLa2CuO5
Alex-ID
agm005145135
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
271.99
ų
Cell a
5.9678
Å
Cell b
6.7510
Å
Cell c
6.7510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2CuO5
Ac
2.00 · 11.1%
La
4.00 · 22.2%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2515
eV/atom
Formation energy
-3.0675
eV/atom
Corrected total energy
-141.0432
eV
Raw total energy
-134.0203
eV

Electronic Structure

Indirect band gap
0.5598
eV
Direct band gap
0.6995
eV
DOS at Fermi level
-0.4642
Total magnetisation
-0.1013
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

AcCuO2 La2O3

Computed at

2023-01-17 10:53:39.669891

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: agm005145135).

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 agm005145135
data_agm005145135
_cell_length_a     5.96777
_cell_length_b     6.75104
_cell_length_c     6.75104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.99009
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.66565 0.16565 1.00000
  La2 La 0.50000 0.16565 0.33435 1.00000
  La3 La 0.50000 0.83435 0.66565 1.00000
  La4 La 0.50000 0.33435 0.83435 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.23433 0.15997 0.65997 1.00000
  O4 O 0.23433 0.84003 0.34003 1.00000
  O5 O 0.23433 0.34003 0.15997 1.00000
  O6 O 0.23433 0.65997 0.84003 1.00000
  O7 O 0.76567 0.15997 0.65997 1.00000
  O8 O 0.76567 0.65997 0.84003 1.00000
  O9 O 0.76567 0.84003 0.34003 1.00000
  O10 O 0.76567 0.34003 0.15997 1.00000
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