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Ca4La3NdZr2(CuO5)4

Alexandria ALEX

Alex-ID: agm010456475 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ca4La3NdZr2(CuO5)4
Alex-ID
agm010456475
Elements
6
Sites
34
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
473.93
ų
Cell a
15.5183
Å
Cell b
15.5183
Å
Cell c
5.5722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4La3NdZr2(CuO5)4
Ca
4.00 · 11.8%
La
3.00 · 8.8%
Nd
1.00 · 2.9%
Zr
2.00 · 5.9%
Cu
4.00 · 11.8%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-2.7352
eV/atom
Corrected total energy
-253.4604
eV
Raw total energy
-239.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.0367
Total magnetisation
2.1610
μB

Additional Information

Prototype ID

AB2C3D4E4F20_0_spg38

Decomposition

Ca2Cu2O5 La5Nd11O24 La2Zr2O7 La2O3

Computed at

2024-05-31 12:21:59.593118

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: agm010456475).

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 agm010456475
data_agm010456475
_cell_length_a     15.51832
_cell_length_b     15.51832
_cell_length_c     5.57219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.31811
_cell_volume       473.92578
_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 0.06307 0.93693 0.00000 1.00000
  Ca2 Ca 0.56403 0.43597 0.50000 1.00000
  Ca3 Ca 0.40364 0.59636 0.50000 1.00000
  Ca4 Ca 0.90363 0.09637 0.00000 1.00000
  La1 La 0.20429 0.79571 0.00000 1.00000
  La2 La 0.79017 0.20983 0.00000 1.00000
  La3 La 0.29018 0.70982 0.50000 1.00000
  Nd1 Nd 0.70490 0.29510 0.50000 1.00000
  Zr1 Zr 0.49646 0.50354 0.00000 1.00000
  Zr2 Zr 0.99646 0.00354 0.50000 1.00000
  Cu1 Cu 0.13686 0.86314 0.50000 1.00000
  Cu2 Cu 0.63686 0.36314 0.00000 1.00000
  Cu3 Cu 0.35980 0.64020 0.00000 1.00000
  Cu4 Cu 0.85977 0.14023 0.50000 1.00000
  O1 O 0.50014 0.00187 0.25101 1.00000
  O2 O 0.99813 0.49986 0.74899 1.00000
  O3 O 0.99813 0.49986 0.25101 1.00000
  O4 O 0.50014 0.00187 0.74899 1.00000
  O5 O 0.40222 0.10289 0.25257 1.00000
  O6 O 0.89711 0.59778 0.74743 1.00000
  O7 O 0.89711 0.59778 0.25257 1.00000
  O8 O 0.40222 0.10289 0.74743 1.00000
  O9 O 0.10609 0.39398 0.24997 1.00000
  O10 O 0.60602 0.89391 0.75003 1.00000
  O11 O 0.60602 0.89391 0.24997 1.00000
  O12 O 0.10609 0.39398 0.75003 1.00000
  O13 O 0.07647 0.92353 0.50000 1.00000
  O14 O 0.57647 0.42353 0.00000 1.00000
  O15 O 0.43031 0.56969 0.00000 1.00000
  O16 O 0.93032 0.06968 0.50000 1.00000
  O17 O 0.26411 0.23577 0.24995 1.00000
  O18 O 0.76423 0.73589 0.75005 1.00000
  O19 O 0.26411 0.23577 0.75005 1.00000
  O20 O 0.76423 0.73589 0.24995 1.00000
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