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PaNiTe2

Alexandria ALEX

Alex-ID: agm005779544 · Space group: Pmma (#51)

Basic Information

Formula
PaNiTe2
Alex-ID
agm005779544
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
485.82
ų
Cell a
7.5585
Å
Cell b
8.1157
Å
Cell c
7.9199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiTe2
Pa
4.00 · 25.0%
Ni
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6291
eV/atom
Corrected total energy
-96.3293
eV
Raw total energy
-96.3293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.1330
Total magnetisation
3.9221
μB

Additional Information

Prototype ID

ABC2_7711_spg51

Decomposition

PaTe3 PaNi5 PaTe2

Computed at

2023-07-13 02:58:50.202980

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: agm005779544).

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 agm005779544
data_agm005779544
_cell_length_a     7.55845
_cell_length_b     8.11571
_cell_length_c     7.91990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.82415
_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
  Pa1 Pa 0.00000 0.74960 0.50000 1.00000
  Pa2 Pa 0.50000 0.75040 0.50000 1.00000
  Pa3 Pa 0.50000 0.24960 0.50000 1.00000
  Pa4 Pa 0.00000 0.25040 0.50000 1.00000
  Ni1 Ni 0.75096 0.00000 0.62519 1.00000
  Ni2 Ni 0.74904 0.50000 0.62519 1.00000
  Ni3 Ni 0.25096 0.50000 0.37481 1.00000
  Ni4 Ni 0.24904 0.00000 0.37481 1.00000
  Te1 Te 0.24975 0.00000 0.69620 1.00000
  Te2 Te 0.75000 0.25000 0.81955 1.00000
  Te3 Te 0.74975 0.50000 0.30380 1.00000
  Te4 Te 0.75025 0.00000 0.30380 1.00000
  Te5 Te 0.25000 0.25000 0.18045 1.00000
  Te6 Te 0.25000 0.75000 0.18045 1.00000
  Te7 Te 0.75000 0.75000 0.81955 1.00000
  Te8 Te 0.25025 0.50000 0.69620 1.00000
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