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Nd2Mg(CuO3)2

Alexandria ALEX

Alex-ID: agm004570810 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2Mg(CuO3)2
Alex-ID
agm004570810
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.33
ų
Cell a
5.7449
Å
Cell b
5.7449
Å
Cell c
6.1886
Å
α angle
62.34
°
β angle
62.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg(CuO3)2
Nd
2.00 · 18.2%
Mg
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3648
eV/atom
Formation energy
-2.2439
eV/atom
Corrected total energy
-73.8910
eV
Raw total energy
-69.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1528
eV
DOS at Fermi level
3.6142
Total magnetisation
2.0477
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Nd2CuO4 MgO CuO

Computed at

2022-06-24 15:48:24.782930

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: agm004570810).

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 agm004570810
data_agm004570810
_cell_length_a     5.74490
_cell_length_b     5.74490
_cell_length_c     6.18863
_cell_angle_alpha  62.34480
_cell_angle_beta   62.34480
_cell_angle_gamma  60.00000
_cell_volume       149.33458
_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 0.79207 0.79207 0.62380 1.00000
  Nd2 Nd 0.20793 0.20793 0.37620 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41753 0.41753 0.74742 1.00000
  Cu2 Cu 0.58247 0.58247 0.25258 1.00000
  O1 O 0.75945 0.75945 0.27469 1.00000
  O2 O 0.20641 0.75945 0.27469 1.00000
  O3 O 0.75945 0.20641 0.27469 1.00000
  O4 O 0.24055 0.79359 0.72531 1.00000
  O5 O 0.79359 0.24055 0.72531 1.00000
  O6 O 0.24055 0.24055 0.72531 1.00000
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