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HEAS Data Platform · Materials Science Database

Pa3Ni5Te12

Alexandria ALEX

Alex-ID: agm001256103 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Pa3Ni5Te12
Alex-ID
agm001256103
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,152.17
ų
Cell a
14.0875
Å
Cell b
14.0875
Å
Cell c
14.0875
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ni5Te12
Pa
12.00 · 15.0%
Ni
20.00 · 25.0%
Te
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.4171
eV/atom
Corrected total energy
-413.8323
eV
Raw total energy
-413.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
70.9184
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

PaTe3 Ni3Te2 PaNi5

Computed at

2021-07-09 04:58:27.030331

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: agm001256103).

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 agm001256103
data_agm001256103
_cell_length_a     14.08746
_cell_length_b     14.08746
_cell_length_c     14.08746
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2152.16594
_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 0.75000 0.37500 0.12500 1.00000
  Pa2 Pa 0.87500 0.75000 0.12500 1.00000
  Pa3 Pa 0.37500 0.75000 0.62500 1.00000
  Pa4 Pa 0.25000 0.12500 0.37500 1.00000
  Pa5 Pa 0.87500 0.12500 0.25000 1.00000
  Pa6 Pa 0.37500 0.62500 0.25000 1.00000
  Pa7 Pa 0.62500 0.37500 0.75000 1.00000
  Pa8 Pa 0.12500 0.87500 0.75000 1.00000
  Pa9 Pa 0.75000 0.87500 0.62500 1.00000
  Pa10 Pa 0.62500 0.25000 0.37500 1.00000
  Pa11 Pa 0.12500 0.25000 0.87500 1.00000
  Pa12 Pa 0.25000 0.62500 0.87500 1.00000
  Ni1 Ni 0.12500 0.37500 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.37500 0.25000 0.12500 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.12500 0.75000 0.37500 1.00000
  Ni8 Ni 0.75000 0.12500 0.87500 1.00000
  Ni9 Ni 0.75000 0.62500 0.37500 1.00000
  Ni10 Ni 0.37500 0.12500 0.75000 1.00000
  Ni11 Ni 0.62500 0.87500 0.25000 1.00000
  Ni12 Ni 0.50000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  Ni15 Ni 0.25000 0.37500 0.62500 1.00000
  Ni16 Ni 0.25000 0.87500 0.12500 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.87500 0.25000 0.62500 1.00000
  Ni19 Ni 0.62500 0.75000 0.87500 1.00000
  Ni20 Ni 0.87500 0.62500 0.75000 1.00000
  Te1 Te 0.70657 0.11832 0.02993 1.00000
  Te2 Te 0.32336 0.52993 0.41161 1.00000
  Te3 Te 0.97007 0.38168 0.29343 1.00000
  Te4 Te 0.52993 0.20657 0.11832 1.00000
  Te5 Te 0.58825 0.70657 0.67664 1.00000
  Te6 Te 0.97007 0.58839 0.17664 1.00000
  Te7 Te 0.32336 0.79343 0.41175 1.00000
  Te8 Te 0.08839 0.91175 0.11832 1.00000
  Te9 Te 0.58839 0.97007 0.67664 1.00000
  Te10 Te 0.70657 0.58825 0.17664 1.00000
  Te11 Te 0.79343 0.47007 0.38168 1.00000
  Te12 Te 0.82336 0.91161 0.02993 1.00000
  Te13 Te 0.11832 0.70657 0.52993 1.00000
  Te14 Te 0.38168 0.41161 0.08825 1.00000
  Te15 Te 0.08825 0.91161 0.38168 1.00000
  Te16 Te 0.41175 0.11832 0.58839 1.00000
  Te17 Te 0.08825 0.17664 0.20657 1.00000
  Te18 Te 0.47007 0.67664 0.08839 1.00000
  Te19 Te 0.82336 0.91175 0.29343 1.00000
  Te20 Te 0.11832 0.41175 0.08839 1.00000
  Te21 Te 0.38168 0.97007 0.79343 1.00000
  Te22 Te 0.58839 0.61832 0.41175 1.00000
  Te23 Te 0.91161 0.82336 0.52993 1.00000
  Te24 Te 0.79343 0.32336 0.91175 1.00000
  Te25 Te 0.41161 0.38168 0.58825 1.00000
  Te26 Te 0.08839 0.17664 0.47007 1.00000
  Te27 Te 0.20657 0.67664 0.08825 1.00000
  Te28 Te 0.17664 0.08825 0.70657 1.00000
  Te29 Te 0.61832 0.02993 0.20657 1.00000
  Te30 Te 0.88168 0.58825 0.91161 1.00000
  Te31 Te 0.52993 0.32336 0.91161 1.00000
  Te32 Te 0.58825 0.88168 0.41161 1.00000
  Te33 Te 0.91175 0.82336 0.79343 1.00000
  Te34 Te 0.91175 0.08839 0.61832 1.00000
  Te35 Te 0.88168 0.29343 0.47007 1.00000
  Te36 Te 0.17664 0.08839 0.97007 1.00000
  Te37 Te 0.61832 0.58839 0.91175 1.00000
  Te38 Te 0.41161 0.02993 0.32336 1.00000
  Te39 Te 0.29343 0.41175 0.82336 1.00000
  Te40 Te 0.20657 0.52993 0.61832 1.00000
  Te41 Te 0.91161 0.08825 0.88168 1.00000
  Te42 Te 0.67664 0.20657 0.58825 1.00000
  Te43 Te 0.47007 0.79343 0.88168 1.00000
  Te44 Te 0.02993 0.41161 0.82336 1.00000
  Te45 Te 0.41175 0.29343 0.32336 1.00000
  Te46 Te 0.02993 0.61832 0.70657 1.00000
  Te47 Te 0.67664 0.47007 0.58839 1.00000
  Te48 Te 0.29343 0.88168 0.97007 1.00000
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