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CaLa2Cu2O7

Alexandria ALEX

Alex-ID: agm005250092 · Space group: I4/mmm (#139)

Basic Information

Formula
CaLa2Cu2O7
Alex-ID
agm005250092
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.67
ų
Cell a
10.6014
Å
Cell b
10.6014
Å
Cell c
10.6014
Å
α angle
159.16
°
β angle
159.16
°
γ angle
29.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Cu2O7
Ca
1.00 · 8.3%
La
2.00 · 16.7%
Cu
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-2.5086
eV/atom
Corrected total energy
-84.9873
eV
Raw total energy
-80.0712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.1740
Total magnetisation
0.0421
μB

Additional Information

Prototype ID

AB2C2D7_174_spg139

Decomposition

Ca(CuO2)2 La2O3

Computed at

2023-05-05 08:10:47.150979

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: agm005250092).

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 agm005250092
data_agm005250092
_cell_length_a     10.60137
_cell_length_b     10.60137
_cell_length_c     10.60137
_cell_angle_alpha  159.16337
_cell_angle_beta   159.16337
_cell_angle_gamma  29.63455
_cell_volume       150.66660
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  La1 La 0.32096 0.32096 0.00000 1.00000
  La2 La 0.67904 0.67904 0.00000 1.00000
  Cu1 Cu 0.09418 0.09418 0.00000 1.00000
  Cu2 Cu 0.90582 0.90582 0.00000 1.00000
  O1 O 0.59932 0.09932 0.50000 1.00000
  O2 O 0.40068 0.90068 0.50000 1.00000
  O3 O 0.09932 0.59932 0.50000 1.00000
  O4 O 0.90068 0.40068 0.50000 1.00000
  O5 O 0.20441 0.20441 0.00000 1.00000
  O6 O 0.79559 0.79559 0.00000 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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