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TlNiAs2Br

Alexandria ALEX

Alex-ID: agm001674209 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TlNiAs2Br
Alex-ID
agm001674209
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.30
ų
Cell a
4.4590
Å
Cell b
4.4590
Å
Cell c
8.8166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNiAs2Br
Ni
1.00 · 20.0%
Tl
1.00 · 20.0%
As
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5739
eV/atom
Formation energy
0.0716
eV/atom
Corrected total energy
-18.7640
eV
Raw total energy
-18.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1970
eV
DOS at Fermi level
2.2085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_45_spg123

Decomposition

NiAs2 TlBr

Computed at

2020-02-25 21:22:10

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: agm001674209).

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 agm001674209
data_agm001674209
_cell_length_a     4.45897
_cell_length_b     4.45897
_cell_length_c     8.81661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.29575
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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