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Nd2Al(CuO3)2

Alexandria ALEX

Alex-ID: agm004570892 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Al(CuO3)2
Alex-ID
agm004570892
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.58
ų
Cell a
5.7360
Å
Cell b
5.7360
Å
Cell c
5.9130
Å
α angle
60.99
°
β angle
60.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al(CuO3)2
Nd
2.00 · 18.2%
Al
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
-2.4376
eV/atom
Corrected total energy
-78.1730
eV
Raw total energy
-73.9592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7097
Total magnetisation
1.0597
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Nd4Al2O9 Cu CuO

Computed at

2022-06-24 09:43:08.154706

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: agm004570892).

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 agm004570892
data_agm004570892
_cell_length_a     5.73602
_cell_length_b     5.73602
_cell_length_c     5.91296
_cell_angle_alpha  60.98503
_cell_angle_beta   60.98503
_cell_angle_gamma  60.00000
_cell_volume       139.57859
_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
  Nd1 Nd 0.78624 0.78624 0.64127 1.00000
  Nd2 Nd 0.21376 0.21376 0.35873 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41394 0.41394 0.75817 1.00000
  Cu2 Cu 0.58606 0.58606 0.24183 1.00000
  O1 O 0.76949 0.76949 0.25608 1.00000
  O2 O 0.20494 0.76949 0.25608 1.00000
  O3 O 0.76949 0.20494 0.25608 1.00000
  O4 O 0.23051 0.79506 0.74392 1.00000
  O5 O 0.79506 0.23051 0.74392 1.00000
  O6 O 0.23051 0.23051 0.74392 1.00000
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