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ZnNi7(TeAs)2

Alexandria ALEX

Alex-ID: agm004592974 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZnNi7(TeAs)2
Alex-ID
agm004592974
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.62
ų
Cell a
3.6929
Å
Cell b
3.6929
Å
Cell c
14.0697
Å
α angle
82.55
°
β angle
82.55
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi7(TeAs)2
Zn
1.00 · 8.3%
Ni
7.00 · 58.3%
Te
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.1757
eV/atom
Corrected total energy
-59.4559
eV
Raw total energy
-59.4559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Ni8As3 Ni3Te2 ZnTe Ni

Computed at

2022-06-25 15:52:49.234060

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: agm004592974).

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 agm004592974
data_agm004592974
_cell_length_a     3.69295
_cell_length_b     3.69295
_cell_length_c     14.06970
_cell_angle_alpha  82.54772
_cell_angle_beta   82.54772
_cell_angle_gamma  90.03711
_cell_volume       188.62309
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.30029 0.30029 0.39729 1.00000
  Ni3 Ni 0.69971 0.69971 0.60271 1.00000
  Ni4 Ni 0.93821 0.43829 0.12548 1.00000
  Ni5 Ni 0.43829 0.93821 0.12548 1.00000
  Ni6 Ni 0.56171 0.06179 0.87452 1.00000
  Ni7 Ni 0.06179 0.56171 0.87452 1.00000
  Te1 Te 0.79147 0.79147 0.41576 1.00000
  Te2 Te 0.20853 0.20853 0.58424 1.00000
  As1 As 0.61249 0.61249 0.77250 1.00000
  As2 As 0.38751 0.38751 0.22750 1.00000
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