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Pa3TeI7

Alexandria ALEX

Alex-ID: agm005961493 · Space group: Cm (#8)

Basic Information

Formula
Pa3TeI7
Alex-ID
agm005961493
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
482.20
ų
Cell a
8.3851
Å
Cell b
8.3837
Å
Cell c
8.9628
Å
α angle
77.10
°
β angle
62.11
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3TeI7
Pa
3.00 · 27.3%
Te
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.8318
eV/atom
Corrected total energy
-51.6384
eV
Raw total energy
-51.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
10.6009
Total magnetisation
6.0113
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Pa7Te PaTe2 PaI3

Computed at

2023-08-13 00:21:01.575631

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: agm005961493).

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 agm005961493
data_agm005961493
_cell_length_a     8.38509
_cell_length_b     8.38374
_cell_length_c     8.96277
_cell_angle_alpha  77.09852
_cell_angle_beta   62.11017
_cell_angle_gamma  59.99469
_cell_volume       482.20471
_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 0.07793 0.23655 0.60759 1.00000
  Pa2 Pa 0.55282 0.76096 0.60832 1.00000
  Pa3 Pa 0.07790 0.76096 0.60832 1.00000
  Te1 Te 0.79199 0.58944 0.82658 1.00000
  I1 I 0.37692 0.91471 0.33144 1.00000
  I2 I 0.27963 0.58489 0.85585 1.00000
  I3 I 0.85141 0.92280 0.37439 1.00000
  I4 I 0.27991 0.09315 0.85489 1.00000
  I5 I 0.77206 0.09315 0.85489 1.00000
  I6 I 0.36189 0.41297 0.37326 1.00000
  I7 I 0.85188 0.41297 0.37326 1.00000
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