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Ba3TbZr2Sc2(NiO7)2

Alexandria ALEX

Alex-ID: agm010465375 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3TbZr2Sc2(NiO7)2
Alex-ID
agm010465375
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
339.86
ų
Cell a
3.9811
Å
Cell b
3.9984
Å
Cell c
21.3777
Å
α angle
88.25
°
β angle
88.19
°
γ angle
88.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TbZr2Sc2(NiO7)2
Ba
3.00 · 12.5%
Tb
1.00 · 4.2%
Zr
2.00 · 8.3%
Sc
2.00 · 8.3%
Ni
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-3.0252
eV/atom
Corrected total energy
-193.7478
eV
Raw total energy
-179.5877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.9673
Total magnetisation
3.0024
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

BaNiO3 Tb3ScO6 BaSc2O4 Sc2O3 BaZrO3 NiO

Computed at

2024-07-04 05:24:40.743162

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: agm010465375).

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 agm010465375
data_agm010465375
_cell_length_a     3.98113
_cell_length_b     3.99839
_cell_length_c     21.37774
_cell_angle_alpha  88.25375
_cell_angle_beta   88.19006
_cell_angle_gamma  88.52089
_cell_volume       339.86069
_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 0.19312 0.18676 0.78422 1.00000
  Ba2 Ba 0.79430 0.78699 0.22380 1.00000
  Ba3 Ba 0.23506 0.22975 0.55423 1.00000
  Tb1 Tb 0.82584 0.81371 0.05223 1.00000
  Zr1 Zr 0.71672 0.71030 0.66854 1.00000
  Zr2 Zr 0.23540 0.28283 0.34476 1.00000
  Sc1 Sc 0.75075 0.82620 0.43383 1.00000
  Sc2 Sc 0.33168 0.32050 0.95626 1.00000
  Ni1 Ni 0.69787 0.69179 0.86271 1.00000
  Ni2 Ni 0.31077 0.29868 0.14681 1.00000
  O1 O 0.70331 0.69695 0.76304 1.00000
  O2 O 0.31248 0.28576 0.24640 1.00000
  O3 O 0.22023 0.71776 0.64671 1.00000
  O4 O 0.71989 0.21432 0.64731 1.00000
  O5 O 0.71817 0.34599 0.38106 1.00000
  O6 O 0.11657 0.78691 0.32995 1.00000
  O7 O 0.73947 0.71593 0.52268 1.00000
  O8 O 0.24448 0.01058 0.43684 1.00000
  O9 O 0.33694 0.82066 0.99602 1.00000
  O10 O 0.83151 0.32501 0.99681 1.00000
  O11 O 0.19190 0.64430 0.87310 1.00000
  O12 O 0.65166 0.18539 0.87303 1.00000
  O13 O 0.81373 0.30141 0.13038 1.00000
  O14 O 0.30817 0.80153 0.12926 1.00000
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