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Ba2SrTb2Co(NiO5)2

Alexandria ALEX

Alex-ID: agm010299752 · Space group: C2/m (#12)

Basic Information

Formula
Ba2SrTb2Co(NiO5)2
Alex-ID
agm010299752
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.70
ų
Cell a
6.9322
Å
Cell b
6.9322
Å
Cell c
7.1739
Å
α angle
74.97
°
β angle
74.97
°
γ angle
49.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrTb2Co(NiO5)2
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Tb
2.00 · 11.1%
Co
1.00 · 5.6%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.5539
eV/atom
Corrected total energy
-129.0433
eV
Raw total energy
-115.8184
eV

Electronic Structure

Indirect band gap
0.8722
eV
Direct band gap
0.9607
eV
DOS at Fermi level
-0.0579
Total magnetisation
4.9994
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

Ba2CoO4 SrO Tb2O3 NiO

Computed at

2024-07-22 05:21:40.934663

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: agm010299752).

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 agm010299752
data_agm010299752
_cell_length_a     6.93220
_cell_length_b     6.93220
_cell_length_c     7.17392
_cell_angle_alpha  74.96977
_cell_angle_beta   74.96977
_cell_angle_gamma  49.62715
_cell_volume       251.69517
_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 0.64780 0.64780 0.97485 1.00000
  Ba2 Ba 0.35220 0.35220 0.02515 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.18739 0.18739 0.62512 1.00000
  Tb2 Tb 0.81261 0.81261 0.37488 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.09290 0.09290 0.27404 1.00000
  Ni2 Ni 0.90710 0.90710 0.72596 1.00000
  O1 O 0.80001 0.24767 0.79003 1.00000
  O2 O 0.19999 0.75233 0.20997 1.00000
  O3 O 0.75233 0.19999 0.20997 1.00000
  O4 O 0.24767 0.80001 0.79003 1.00000
  O5 O 0.15111 0.15111 0.97844 1.00000
  O6 O 0.84889 0.84889 0.02156 1.00000
  O7 O 0.06156 0.58206 0.62981 1.00000
  O8 O 0.93844 0.41794 0.37019 1.00000
  O9 O 0.41794 0.93844 0.37019 1.00000
  O10 O 0.58206 0.06156 0.62981 1.00000
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