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Ba3Er3Mg2Ni2O13

Alexandria ALEX

Alex-ID: agm010131963 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3Er3Mg2Ni2O13
Alex-ID
agm010131963
Elements
5
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
312.17
ų
Cell a
10.5230
Å
Cell b
10.5230
Å
Cell c
5.5740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Er3Mg2Ni2O13
Ba
3.00 · 13.0%
Er
3.00 · 13.0%
Mg
2.00 · 8.7%
Ni
2.00 · 8.7%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-2.6633
eV/atom
Corrected total energy
-159.9259
eV
Raw total energy
-146.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
12.0143
Total magnetisation
-1.0973
μB

Additional Information

Prototype ID

A2B2C3D3E13_0_spg38

Decomposition

Ba5Er8Ni4O21 BaEr2O4 BaNiO3 MgO Er2O3

Computed at

2024-06-24 11:36:00.202936

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: agm010131963).

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 agm010131963
data_agm010131963
_cell_length_a     10.52301
_cell_length_b     10.52301
_cell_length_c     5.57397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.61753
_cell_volume       312.17494
_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 0.68888 0.31112 0.00000 1.00000
  Ba2 Ba 0.00023 0.99977 0.50000 1.00000
  Ba3 Ba 0.50409 0.49591 0.00000 1.00000
  Er1 Er 0.17690 0.82310 0.50000 1.00000
  Er2 Er 0.32030 0.67970 0.00000 1.00000
  Er3 Er 0.82108 0.17892 0.50000 1.00000
  Mg1 Mg 0.90316 0.09684 0.00000 1.00000
  Mg2 Mg 0.10160 0.89840 0.00000 1.00000
  Ni1 Ni 0.38325 0.61675 0.50000 1.00000
  Ni2 Ni 0.61411 0.38589 0.50000 1.00000
  O1 O 0.80505 0.19495 0.00000 1.00000
  O2 O 0.28444 0.71556 0.50000 1.00000
  O3 O 0.71434 0.28566 0.50000 1.00000
  O4 O 0.21130 0.78870 0.00000 1.00000
  O5 O 0.62607 0.84748 0.73714 1.00000
  O6 O 0.15252 0.37393 0.26286 1.00000
  O7 O 0.15252 0.37393 0.73714 1.00000
  O8 O 0.62607 0.84748 0.26286 1.00000
  O9 O 0.85372 0.64700 0.72418 1.00000
  O10 O 0.35300 0.14628 0.27582 1.00000
  O11 O 0.35300 0.14628 0.72418 1.00000
  O12 O 0.85372 0.64700 0.27582 1.00000
  O13 O 0.00064 0.99936 0.00000 1.00000
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