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Tl2Ni(CO3)2

Alexandria ALEX

Alex-ID: agm004571237 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ni(CO3)2
Alex-ID
agm004571237
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.03
ų
Cell a
5.0243
Å
Cell b
6.1544
Å
Cell c
6.8491
Å
α angle
113.43
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ni(CO3)2
Tl
2.00 · 18.2%
Ni
1.00 · 9.1%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-1.4373
eV/atom
Corrected total energy
-74.5240
eV
Raw total energy
-68.1462
eV

Electronic Structure

Indirect band gap
1.8899
eV
Direct band gap
1.9023
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9726
μB

Additional Information

Prototype ID

AB2C2D6_311_spg12

Decomposition

NiCO3 Tl2CO3

Computed at

2022-06-23 10:48:11.652810

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: agm004571237).

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 agm004571237
data_agm004571237
_cell_length_a     5.02434
_cell_length_b     6.15437
_cell_length_c     6.84906
_cell_angle_alpha  113.42905
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09135
_cell_volume       174.03477
_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
  Tl1 Tl 0.69212 0.38423 0.18976 1.00000
  Tl2 Tl 0.30788 0.61577 0.81024 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  C1 C 0.98481 0.96963 0.69889 1.00000
  C2 C 0.01519 0.03037 0.30111 1.00000
  O1 O 0.86115 0.72230 0.64551 1.00000
  O2 O 0.17096 0.89541 0.26982 1.00000
  O3 O 0.27555 0.10459 0.73018 1.00000
  O4 O 0.82904 0.10459 0.73018 1.00000
  O5 O 0.72445 0.89541 0.26982 1.00000
  O6 O 0.13885 0.27770 0.35449 1.00000
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