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HEAS Data Platform · Materials Science Database

Ba2Ca3Tl2(NiO3)4

Alexandria ALEX

Alex-ID: agm006209792 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Ca3Tl2(NiO3)4
Alex-ID
agm006209792
Elements
5
Sites
23
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
317.64
ų
Cell a
3.8056
Å
Cell b
3.8056
Å
Cell c
22.0978
Å
α angle
94.94
°
β angle
94.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca3Tl2(NiO3)4
Ni
4.00 · 17.4%
Tl
2.00 · 8.7%
Ca
3.00 · 13.0%
Ba
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-1.7754
eV/atom
Corrected total energy
-138.0513
eV
Raw total energy
-120.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7290
eV
DOS at Fermi level
1.9326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4E12_4_spg139

Decomposition

Ba2Tl2O5 CaO NiO

Computed at

2023-10-27 16:59:31.810296

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: agm006209792).

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 agm006209792
data_agm006209792
_cell_length_a     3.80555
_cell_length_b     3.80555
_cell_length_c     22.09779
_cell_angle_alpha  94.93969
_cell_angle_beta   94.93969
_cell_angle_gamma  90.00000
_cell_volume       317.64353
_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
  Ni1 Ni 0.53699 0.53699 0.07397 1.00000
  Ni2 Ni 0.39129 0.39129 0.78258 1.00000
  Ni3 Ni 0.60871 0.60871 0.21742 1.00000
  Ni4 Ni 0.46301 0.46301 0.92603 1.00000
  Tl1 Tl 0.72334 0.72334 0.44667 1.00000
  Tl2 Tl 0.27666 0.27666 0.55333 1.00000
  Ca1 Ca 0.07384 0.07384 0.14767 1.00000
  Ca2 Ca 0.92616 0.92616 0.85233 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.15533 0.15533 0.31067 1.00000
  Ba2 Ba 0.84467 0.84467 0.68933 1.00000
  O1 O 0.38997 0.88997 0.77995 1.00000
  O2 O 0.53680 0.03680 0.07359 1.00000
  O3 O 0.22914 0.22914 0.45828 1.00000
  O4 O 0.96320 0.46320 0.92641 1.00000
  O5 O 0.77086 0.77086 0.54172 1.00000
  O6 O 0.11003 0.61003 0.22005 1.00000
  O7 O 0.61003 0.11003 0.22005 1.00000
  O8 O 0.32279 0.32279 0.64558 1.00000
  O9 O 0.88997 0.38997 0.77995 1.00000
  O10 O 0.03680 0.53680 0.07359 1.00000
  O11 O 0.46320 0.96320 0.92641 1.00000
  O12 O 0.67721 0.67721 0.35442 1.00000
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