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Ni(TeP)2

Alexandria ALEX

Alex-ID: agm005508092 · Space group: Ibam (#72)

Basic Information

Formula
Ni(TeP)2
Alex-ID
agm005508092
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
234.45
ų
Cell a
7.4139
Å
Cell b
7.4139
Å
Cell c
7.4139
Å
α angle
134.25
°
β angle
124.54
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(TeP)2
Ni
2.00 · 20.0%
Te
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4284
eV/atom
Formation energy
0.2033
eV/atom
Corrected total energy
-43.7410
eV
Raw total energy
-43.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Te NiP2

Computed at

2023-03-20 12:40:32.480776

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: agm005508092).

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 agm005508092
data_agm005508092
_cell_length_a     7.41386
_cell_length_b     7.41386
_cell_length_c     7.41386
_cell_angle_alpha  134.25039
_cell_angle_beta   124.53993
_cell_angle_gamma  74.64636
_cell_volume       234.45488
_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 0.75000 0.00000 0.75000 1.00000
  Ni2 Ni 0.25000 0.00000 0.25000 1.00000
  Te1 Te 0.37853 0.63061 0.25208 1.00000
  Te2 Te 0.62147 0.36939 0.74792 1.00000
  Te3 Te 0.87853 0.12645 0.24792 1.00000
  Te4 Te 0.12147 0.87355 0.75208 1.00000
  P1 P 0.10263 0.31458 0.21195 1.00000
  P2 P 0.89737 0.68542 0.78805 1.00000
  P3 P 0.60263 0.89068 0.28805 1.00000
  P4 P 0.39737 0.10932 0.71195 1.00000
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