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Ba2TmCuNi2O7

Alexandria ALEX

Alex-ID: agm011136166 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2TmCuNi2O7
Alex-ID
agm011136166
Elements
5
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.62
ų
Cell a
3.8751
Å
Cell b
3.9431
Å
Cell c
11.4934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmCuNi2O7
Ba
2.00 · 15.4%
Tm
1.00 · 7.7%
Cu
1.00 · 7.7%
Ni
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-2.1225
eV/atom
Corrected total energy
-86.3444
eV
Raw total energy
-77.1003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
3.9682
Total magnetisation
3.2250
μB

Additional Information

Prototype ID

ABC2D2E7_6_spg25

Decomposition

Ba3TmNiO6 Ba5Tm8Ni4O21 Ba2Cu2O5 Ba4Tm(CuO3)3 NiO

Computed at

2024-06-24 11:32:26.237958

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: agm011136166).

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 agm011136166
data_agm011136166
_cell_length_a     3.87511
_cell_length_b     3.94312
_cell_length_c     11.49337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.61922
_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 0.50000 0.50000 0.18232 1.00000
  Ba2 Ba 0.50000 0.50000 0.81768 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.34438 1.00000
  Ni2 Ni 0.00000 0.00000 0.65562 1.00000
  O1 O 0.50000 0.00000 0.37949 1.00000
  O2 O 0.50000 0.00000 0.62051 1.00000
  O3 O 0.00000 0.00000 0.16415 1.00000
  O4 O 0.00000 0.00000 0.83585 1.00000
  O5 O 0.00000 0.50000 0.37921 1.00000
  O6 O 0.00000 0.50000 0.62079 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
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