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HEAS Data Platform · Materials Science Database

CaTl2Ni

Alexandria ALEX

Alex-ID: agm002260367 · Space group: Cmcm (#63)

Basic Information

Formula
CaTl2Ni
Alex-ID
agm002260367
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.00
ų
Cell a
4.2288
Å
Cell b
5.8578
Å
Cell c
8.0484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl2Ni
Ni
2.00 · 25.0%
Tl
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-26.3123
eV
Raw total energy
-26.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
5.0101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ca3Tl5 CaTl3 Ni

Computed at

2018-09-17 06:13:04

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: agm002260367).

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 agm002260367
data_agm002260367
_cell_length_a     4.22883
_cell_length_b     5.85781
_cell_length_c     8.04843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.10815
_cell_volume       185.99547
_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 0.77921 0.55818 0.75000 1.00000
  Ni2 Ni 0.22079 0.44182 0.25000 1.00000
  Tl1 Tl 0.35445 0.70909 0.95040 1.00000
  Tl2 Tl 0.64555 0.29091 0.04960 1.00000
  Tl3 Tl 0.64555 0.29091 0.45040 1.00000
  Tl4 Tl 0.35445 0.70909 0.54960 1.00000
  Ca1 Ca 0.06472 0.12771 0.75000 1.00000
  Ca2 Ca 0.93528 0.87229 0.25000 1.00000
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