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NiTePIr

Alexandria ALEX

Alex-ID: agm002123742 · Space group: R3m (#160)

Basic Information

Formula
NiTePIr
Alex-ID
agm002123742
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
242.82
ų
Cell a
3.7950
Å
Cell b
3.7950
Å
Cell c
19.4681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTePIr
Ni
3.00 · 25.0%
Te
3.00 · 25.0%
P
3.00 · 25.0%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-72.3673
eV
Raw total energy
-72.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.4983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_321_spg160

Decomposition

Ni12P5 NiPIr Te2Ir P2Ir

Computed at

2021-11-12 23:27:17.772307

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: agm002123742).

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 agm002123742
data_agm002123742
_cell_length_a     3.79502
_cell_length_b     3.79502
_cell_length_c     19.46814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.81973
_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 0.62823 1.00000
  Ni2 Ni 0.33333 0.66667 0.29489 1.00000
  Ni3 Ni 0.66667 0.33333 0.96156 1.00000
  Te1 Te 0.00000 0.00000 0.35349 1.00000
  Te2 Te 0.33333 0.66667 0.02015 1.00000
  Te3 Te 0.66667 0.33333 0.68682 1.00000
  P1 P 0.00000 0.00000 0.51065 1.00000
  P2 P 0.33333 0.66667 0.17732 1.00000
  P3 P 0.66667 0.33333 0.84399 1.00000
  Ir1 Ir 0.00000 0.00000 0.21168 1.00000
  Ir2 Ir 0.33333 0.66667 0.87835 1.00000
  Ir3 Ir 0.66667 0.33333 0.54502 1.00000
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