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Pr6NiTe5

Alexandria ALEX

Alex-ID: agm014168086 · Space group: C2/m (#12)

Basic Information

Formula
Pr6NiTe5
Alex-ID
agm014168086
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.34
ų
Cell a
7.7700
Å
Cell b
7.7700
Å
Cell c
7.7629
Å
α angle
80.27
°
β angle
99.73
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NiTe5
Pr
6.00 · 50.0%
Ni
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.2531
eV/atom
Corrected total energy
-65.2331
eV
Raw total energy
-65.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
7.4211
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

PrNi PrTe

Computed at

2025-03-29 17:24:42

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: agm014168086).

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 agm014168086
data_agm014168086
_cell_length_a     7.77000
_cell_length_b     7.77000
_cell_length_c     7.76290
_cell_angle_alpha  80.26994
_cell_angle_beta   99.73006
_cell_angle_gamma  60.29464
_cell_volume       383.33639
_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
  Pr1 Pr 0.92602 0.37720 0.27295 1.00000
  Pr2 Pr 0.37720 0.92602 0.72705 1.00000
  Pr3 Pr 0.77414 0.22586 0.74119 1.00000
  Pr4 Pr 0.22586 0.77414 0.25881 1.00000
  Pr5 Pr 0.62280 0.07398 0.27295 1.00000
  Pr6 Pr 0.07398 0.62280 0.72705 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.81968 0.81968 0.00000 1.00000
  Te2 Te 0.66413 0.66413 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.33587 0.33587 0.50000 1.00000
  Te5 Te 0.18032 0.18032 0.00000 1.00000
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