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CrNi7(TeP)2

Alexandria ALEX

Alex-ID: agm004592980 · Space group: I4/mmm (#139)

Basic Information

Formula
CrNi7(TeP)2
Alex-ID
agm004592980
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.84
ų
Cell a
3.6553
Å
Cell b
3.6553
Å
Cell c
13.6366
Å
α angle
82.23
°
β angle
82.23
°
γ angle
89.99
°

Composition

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

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-69.4785
eV
Raw total energy
-69.4785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.0146
Total magnetisation
2.7540
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Cr2Te3 Ni3Te2 Ni3P Cr

Computed at

2022-06-26 04:30:43.085189

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: agm004592980).

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 agm004592980
data_agm004592980
_cell_length_a     3.65532
_cell_length_b     3.65532
_cell_length_c     13.63656
_cell_angle_alpha  82.22897
_cell_angle_beta   82.22897
_cell_angle_gamma  89.99022
_cell_volume       178.84139
_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 0.30391 0.30391 0.39083 1.00000
  Ni3 Ni 0.69609 0.69609 0.60917 1.00000
  Ni4 Ni 0.93308 0.43297 0.13201 1.00000
  Ni5 Ni 0.43297 0.93308 0.13201 1.00000
  Ni6 Ni 0.56703 0.06692 0.86799 1.00000
  Ni7 Ni 0.06692 0.56703 0.86799 1.00000
  Te1 Te 0.79221 0.79221 0.41439 1.00000
  Te2 Te 0.20779 0.20779 0.58561 1.00000
  P1 P 0.61449 0.61449 0.77351 1.00000
  P2 P 0.38551 0.38551 0.22649 1.00000
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