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Pa5(NiTe)2

Alexandria ALEX

Alex-ID: agm009899985 · Space group: Cmce (#64)

Basic Information

Formula
Pa5(NiTe)2
Alex-ID
agm009899985
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
432.98
ų
Cell a
8.3447
Å
Cell b
8.3447
Å
Cell c
7.3195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(NiTe)2
Pa
10.00 · 55.6%
Ni
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-136.0519
eV
Raw total energy
-136.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.9203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_516_spg64

Decomposition

Pa7Te PaNi PaTe2

Computed at

2024-03-31 11:14:08

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: agm009899985).

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 agm009899985
data_agm009899985
_cell_length_a     8.34473
_cell_length_b     8.34473
_cell_length_c     7.31950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.84247
_cell_volume       432.98275
_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 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.20072 0.42913 0.67604 1.00000
  Pa4 Pa 0.57087 0.79928 0.32396 1.00000
  Pa5 Pa 0.07087 0.29928 0.17604 1.00000
  Pa6 Pa 0.70072 0.92913 0.82396 1.00000
  Pa7 Pa 0.79928 0.57087 0.32396 1.00000
  Pa8 Pa 0.42913 0.20072 0.67604 1.00000
  Pa9 Pa 0.92913 0.70072 0.82396 1.00000
  Pa10 Pa 0.29928 0.07087 0.17604 1.00000
  Ni1 Ni 0.11874 0.11874 0.89047 1.00000
  Ni2 Ni 0.88126 0.88126 0.10953 1.00000
  Ni3 Ni 0.38126 0.38126 0.39047 1.00000
  Ni4 Ni 0.61874 0.61874 0.60953 1.00000
  Te1 Te 0.78471 0.21529 0.50000 1.00000
  Te2 Te 0.28471 0.71529 0.00000 1.00000
  Te3 Te 0.21529 0.78471 0.50000 1.00000
  Te4 Te 0.71529 0.28471 0.00000 1.00000
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