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CrNi7(TeAs)2

Alexandria ALEX

Alex-ID: agm004592977 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CrNi7(TeAs)2
Alex-ID
agm004592977
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.46
ų
Cell a
3.6674
Å
Cell b
3.6674
Å
Cell c
14.1764
Å
α angle
82.58
°
β angle
82.58
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi7(TeAs)2
Cr
1.00 · 8.3%
Ni
7.00 · 58.3%
Te
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.1229
eV/atom
Corrected total energy
-67.1679
eV
Raw total energy
-67.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.9598
Total magnetisation
2.7408
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Cr2Te3 Ni3Te2 Ni8As3 Cr

Computed at

2022-06-26 11:35:24.351425

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: agm004592977).

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 agm004592977
data_agm004592977
_cell_length_a     3.66739
_cell_length_b     3.66739
_cell_length_c     14.17641
_cell_angle_alpha  82.57961
_cell_angle_beta   82.57961
_cell_angle_gamma  89.98666
_cell_volume       187.46257
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.30086 0.30086 0.39723 1.00000
  Ni3 Ni 0.69914 0.69914 0.60277 1.00000
  Ni4 Ni 0.93759 0.43775 0.12486 1.00000
  Ni5 Ni 0.43775 0.93759 0.12486 1.00000
  Ni6 Ni 0.56225 0.06241 0.87514 1.00000
  Ni7 Ni 0.06241 0.56225 0.87514 1.00000
  Te1 Te 0.79128 0.79128 0.41681 1.00000
  Te2 Te 0.20872 0.20872 0.58319 1.00000
  As1 As 0.61492 0.61492 0.77041 1.00000
  As2 As 0.38508 0.38508 0.22959 1.00000
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