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TlZnInNiAsPt

Alexandria ALEX

Alex-ID: agm002114516 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TlZnInNiAsPt
Alex-ID
agm002114516
Elements
6
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.62
ų
Cell a
4.1123
Å
Cell b
4.1393
Å
Cell c
9.8360
Å
α angle
114.97
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZnInNiAsPt
Ni
1.00 · 16.7%
Zn
1.00 · 16.7%
Pt
1.00 · 16.7%
As
1.00 · 16.7%
Tl
1.00 · 16.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-24.0895
eV
Raw total energy
-24.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_478_spg160

Decomposition

Zn2Pt Zn3Pt In2Pt Ni11As8 Tl As2Pt

Computed at

2021-11-14 11:01:14

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: agm002114516).

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 agm002114516
data_agm002114516
_cell_length_a     4.11226
_cell_length_b     4.13934
_cell_length_c     9.83596
_cell_angle_alpha  114.97306
_cell_angle_beta   89.98270
_cell_angle_gamma  119.99557
_cell_volume       126.62116
_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 0.38051 0.18371 0.45950 1.00000
  Zn1 Zn 0.78611 0.99479 0.56820 1.00000
  Pt1 Pt 0.19325 0.80965 0.68031 1.00000
  As1 As 0.99554 0.41353 0.38140 1.00000
  Tl1 Tl 0.14441 0.72197 0.11857 1.00000
  In1 In 0.63062 0.68543 0.83811 1.00000
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