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NiTePIr

Alexandria ALEX

Alex-ID: agm002123724 · Space group: Cm (#8)

Basic Information

Formula
NiTePIr
Alex-ID
agm002123724
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.51
ų
Cell a
3.4554
Å
Cell b
4.1142
Å
Cell c
5.9780
Å
α angle
77.55
°
β angle
73.34
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTePIr
Ni
1.00 · 25.0%
Te
1.00 · 25.0%
P
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2377
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-24.0126
eV
Raw total energy
-24.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
2.2192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_982_spg8

Decomposition

Ni12P5 NiPIr Te2Ir P2Ir

Computed at

2021-11-12 23:18:12.420073

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: agm002123724).

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 agm002123724
data_agm002123724
_cell_length_a     3.45541
_cell_length_b     4.11420
_cell_length_c     5.97804
_cell_angle_alpha  77.55328
_cell_angle_beta   73.34324
_cell_angle_gamma  65.27773
_cell_volume       73.50879
_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 0.84731 0.99497 0.88786 1.00000
  Te1 Te 0.44841 0.55070 0.12991 1.00000
  P1 P 0.54051 0.87142 0.62487 1.00000
  Ir1 Ir 0.24903 0.48229 0.59538 1.00000
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