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CaTl4(NiO3)4

Alexandria ALEX

Alex-ID: agm005236352 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaTl4(NiO3)4
Alex-ID
agm005236352
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.98
ų
Cell a
5.5984
Å
Cell b
5.6932
Å
Cell c
8.8435
Å
α angle
82.90
°
β angle
82.46
°
γ angle
80.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl4(NiO3)4
Ca
1.00 · 4.8%
Tl
4.00 · 19.0%
Ni
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-1.0028
eV/atom
Corrected total energy
-115.1597
eV
Raw total energy
-98.0763
eV

Electronic Structure

Indirect band gap
0.2073
eV
Direct band gap
0.2176
eV
DOS at Fermi level
1.2337
Total magnetisation
5.9703
μB

Additional Information

Prototype ID

AB4C4D12_55_spg1

Decomposition

Ca2Tl2O5 CaO8 Tl2O3 NiO

Computed at

2023-05-08 18:03:59.348258

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: agm005236352).

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 agm005236352
data_agm005236352
_cell_length_a     5.59837
_cell_length_b     5.69323
_cell_length_c     8.84346
_cell_angle_alpha  82.90038
_cell_angle_beta   82.45578
_cell_angle_gamma  80.35480
_cell_volume       273.98376
_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
  Ca1 Ca 0.89327 0.82130 0.61751 1.00000
  Tl1 Tl 0.50740 0.60620 0.84852 1.00000
  Tl2 Tl 0.99543 0.94129 0.19660 1.00000
  Tl3 Tl 0.49623 0.43072 0.26129 1.00000
  Tl4 Tl 0.19679 0.14943 0.75912 1.00000
  Ni1 Ni 0.52411 0.03215 0.02154 1.00000
  Ni2 Ni 0.44837 0.93655 0.44445 1.00000
  Ni3 Ni 0.94133 0.37905 0.41920 1.00000
  Ni4 Ni 0.98138 0.52116 0.00726 1.00000
  O1 O 0.24803 0.23339 0.49738 1.00000
  O2 O 0.30579 0.31963 0.95367 1.00000
  O3 O 0.77862 0.09790 0.41379 1.00000
  O4 O 0.30365 0.79617 0.63020 1.00000
  O5 O 0.14995 0.83290 0.95000 1.00000
  O6 O 0.61412 0.99357 0.80466 1.00000
  O7 O 0.77157 0.24140 0.08089 1.00000
  O8 O 0.36861 0.04325 0.23077 1.00000
  O9 O 0.10044 0.54820 0.23881 1.00000
  O10 O 0.66124 0.71065 0.07181 1.00000
  O11 O 0.90534 0.48049 0.78047 1.00000
  O12 O 0.65837 0.63459 0.42207 1.00000
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