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HEAS Data Platform · Materials Science Database

Ba2Er2Zr3NiO14

Alexandria ALEX

Alex-ID: agm010733445 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2Er2Zr3NiO14
Alex-ID
agm010733445
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.63
ų
Cell a
7.4450
Å
Cell b
7.6123
Å
Cell c
7.6626
Å
α angle
90.83
°
β angle
119.47
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Er2Zr3NiO14
Ba
2.00 · 9.1%
Er
2.00 · 9.1%
Zr
3.00 · 13.6%
Ni
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-3.0164
eV/atom
Corrected total energy
-180.1754
eV
Raw total energy
-168.1793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
14.4368
Total magnetisation
2.1544
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

Er4Zr3O12 ErO2 BaZrO3 BaO10 NiO

Computed at

2024-06-24 11:34:12.856445

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: agm010733445).

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 agm010733445
data_agm010733445
_cell_length_a     7.44495
_cell_length_b     7.61227
_cell_length_c     7.66260
_cell_angle_alpha  90.83010
_cell_angle_beta   119.47333
_cell_angle_gamma  118.83266
_cell_volume       312.62839
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25524 0.67716 0.32279 1.00000
  O2 O 0.23197 0.06201 0.93888 1.00000
  O3 O 0.67378 0.05980 0.33391 1.00000
  O4 O 0.85851 0.69902 0.94109 1.00000
  O5 O 0.21803 0.05868 0.30102 1.00000
  O6 O 0.27998 0.66601 0.94012 1.00000
  O7 O 0.74476 0.32284 0.67721 1.00000
  O8 O 0.76803 0.93799 0.06112 1.00000
  O9 O 0.32622 0.94020 0.66609 1.00000
  O10 O 0.14149 0.30098 0.05891 1.00000
  O11 O 0.78197 0.94132 0.69898 1.00000
  O12 O 0.72002 0.33399 0.05988 1.00000
  O13 O 0.74367 0.66214 0.33775 1.00000
  O14 O 0.25633 0.33786 0.66225 1.00000
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