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Sr3Tb2Ni3O10

Alexandria ALEX

Alex-ID: agm010341087 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Tb2Ni3O10
Alex-ID
agm010341087
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.70
ų
Cell a
6.7435
Å
Cell b
6.7435
Å
Cell c
7.2509
Å
α angle
75.04
°
β angle
104.96
°
γ angle
130.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tb2Ni3O10
Sr
3.00 · 16.7%
Tb
2.00 · 11.1%
Ni
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-2.4724
eV/atom
Corrected total energy
-125.7697
eV
Raw total energy
-112.2548
eV

Electronic Structure

Indirect band gap
0.9029
eV
Direct band gap
0.9467
eV
DOS at Fermi level
-0.0341
Total magnetisation
3.9991
μB

Additional Information

Prototype ID

A2B3C3D10_32_spg12

Decomposition

Sr3(NiO3)2 Tb2O3 NiO

Computed at

2024-12-19 11:20:08

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: agm010341087).

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 agm010341087
data_agm010341087
_cell_length_a     6.74348
_cell_length_b     6.74348
_cell_length_c     7.25089
_cell_angle_alpha  75.03623
_cell_angle_beta   104.96377
_cell_angle_gamma  130.12110
_cell_volume       241.70085
_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
  Sr1 Sr 0.35612 0.64388 0.97691 1.00000
  Sr2 Sr 0.64388 0.35612 0.02309 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.81325 0.18675 0.62997 1.00000
  Tb2 Tb 0.18675 0.81325 0.37003 1.00000
  Ni1 Ni 0.90382 0.09618 0.26748 1.00000
  Ni2 Ni 0.09618 0.90382 0.73252 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21018 0.25528 0.80234 1.00000
  O2 O 0.78982 0.74472 0.19766 1.00000
  O3 O 0.25528 0.21018 0.19766 1.00000
  O4 O 0.74472 0.78982 0.80234 1.00000
  O5 O 0.84091 0.15909 0.97728 1.00000
  O6 O 0.15909 0.84091 0.02272 1.00000
  O7 O 0.93597 0.58556 0.62337 1.00000
  O8 O 0.06403 0.41444 0.37663 1.00000
  O9 O 0.58556 0.93597 0.37663 1.00000
  O10 O 0.41444 0.06403 0.62337 1.00000
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