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Pa6TeN12

Alexandria ALEX

Alex-ID: agm006124018 · Space group: R-3 (#148)

Basic Information

Formula
Pa6TeN12
Alex-ID
agm006124018
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
274.22
ų
Cell a
6.5887
Å
Cell b
6.5887
Å
Cell c
6.5887
Å
α angle
98.98
°
β angle
98.98
°
γ angle
98.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6TeN12
Pa
6.00 · 31.6%
Te
1.00 · 5.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-1.5391
eV/atom
Corrected total energy
-184.8072
eV
Raw total energy
-184.8072
eV

Electronic Structure

Indirect band gap
1.0606
eV
Direct band gap
1.2486
eV
DOS at Fermi level
-0.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

TeN2 Pa7N12 Te

Computed at

2023-08-26 03:04:54.225439

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: agm006124018).

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 agm006124018
data_agm006124018
_cell_length_a     6.58867
_cell_length_b     6.58867
_cell_length_c     6.58867
_cell_angle_alpha  98.98369
_cell_angle_beta   98.98369
_cell_angle_gamma  98.98368
_cell_volume       274.22434
_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 0.13591 0.29444 0.59955 1.00000
  Pa2 Pa 0.70556 0.40045 0.86409 1.00000
  Pa3 Pa 0.40045 0.86409 0.70556 1.00000
  Pa4 Pa 0.86409 0.70556 0.40045 1.00000
  Pa5 Pa 0.29444 0.59955 0.13591 1.00000
  Pa6 Pa 0.59955 0.13591 0.29444 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43275 0.17446 0.59545 1.00000
  N2 N 0.17446 0.59545 0.43275 1.00000
  N3 N 0.59545 0.43275 0.17446 1.00000
  N4 N 0.56725 0.82554 0.40455 1.00000
  N5 N 0.82554 0.40455 0.56725 1.00000
  N6 N 0.40455 0.56725 0.82554 1.00000
  N7 N 0.05065 0.93377 0.69040 1.00000
  N8 N 0.30960 0.94935 0.06623 1.00000
  N9 N 0.06623 0.30960 0.94935 1.00000
  N10 N 0.94935 0.06623 0.30960 1.00000
  N11 N 0.69040 0.05065 0.93377 1.00000
  N12 N 0.93377 0.69040 0.05065 1.00000
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