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Ba3Nd3Mg2Cu2O13

Alexandria ALEX

Alex-ID: agm010136611 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3Nd3Mg2Cu2O13
Alex-ID
agm010136611
Elements
5
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
324.72
ų
Cell a
10.8796
Å
Cell b
10.8796
Å
Cell c
5.5813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Nd3Mg2Cu2O13
Ba
3.00 · 13.0%
Nd
3.00 · 13.0%
Mg
2.00 · 8.7%
Cu
2.00 · 8.7%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-2.7091
eV/atom
Corrected total energy
-158.3597
eV
Raw total energy
-149.2299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.5663
Total magnetisation
1.1251
μB

Additional Information

Prototype ID

A2B2C3D3E13_0_spg38

Decomposition

Ba2Cu2O5 BaNd2O4 NdO2 MgO

Computed at

2024-05-04 20:12:12.608474

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: agm010136611).

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 agm010136611
data_agm010136611
_cell_length_a     10.87960
_cell_length_b     10.87960
_cell_length_c     5.58127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.55833
_cell_volume       324.72470
_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
  Ba1 Ba 0.68763 0.31237 0.50000 1.00000
  Ba2 Ba 0.00034 0.99966 0.00000 1.00000
  Ba3 Ba 0.50284 0.49716 0.50000 1.00000
  Nd1 Nd 0.17841 0.82159 0.00000 1.00000
  Nd2 Nd 0.31848 0.68152 0.50000 1.00000
  Nd3 Nd 0.82063 0.17937 0.00000 1.00000
  Mg1 Mg 0.90524 0.09476 0.50000 1.00000
  Mg2 Mg 0.09810 0.90190 0.50000 1.00000
  Cu1 Cu 0.39558 0.60442 0.00000 1.00000
  Cu2 Cu 0.60398 0.39602 0.00000 1.00000
  O1 O 0.80814 0.19186 0.50000 1.00000
  O2 O 0.28754 0.71246 0.00000 1.00000
  O3 O 0.71196 0.28804 0.00000 1.00000
  O4 O 0.20460 0.79540 0.50000 1.00000
  O5 O 0.63087 0.83987 0.23655 1.00000
  O6 O 0.16013 0.36913 0.76345 1.00000
  O7 O 0.16013 0.36913 0.23655 1.00000
  O8 O 0.63087 0.83987 0.76345 1.00000
  O9 O 0.84351 0.64655 0.22757 1.00000
  O10 O 0.35345 0.15649 0.77243 1.00000
  O11 O 0.35345 0.15649 0.22757 1.00000
  O12 O 0.84351 0.64655 0.77243 1.00000
  O13 O 0.00061 0.99939 0.50000 1.00000
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