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PaTeI

Alexandria ALEX

Alex-ID: agm005607787 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
PaTeI
Alex-ID
agm005607787
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
240.02
ų
Cell a
4.0951
Å
Cell b
6.0542
Å
Cell c
9.6811
Å
α angle
90.00
°
β angle
89.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTeI
Pa
2.00 · 33.3%
Te
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.8189
eV/atom
Corrected total energy
-33.2946
eV
Raw total energy
-33.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.0276
Total magnetisation
2.9943
μB

Additional Information

Prototype ID

ABC_121_spg59

Decomposition

Pa7Te PaTe2 PaI3

Computed at

2023-06-19 13:01:29.708088

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: agm005607787).

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 agm005607787
data_agm005607787
_cell_length_a     4.09512
_cell_length_b     6.05423
_cell_length_c     9.68114
_cell_angle_alpha  90.00000
_cell_angle_beta   89.69115
_cell_angle_gamma  90.00000
_cell_volume       240.01912
_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 0.24871 0.25000 0.10530 1.00000
  Pa2 Pa 0.75129 0.75000 0.89470 1.00000
  Te1 Te 0.75177 0.25000 0.86245 1.00000
  Te2 Te 0.24823 0.75000 0.13755 1.00000
  I1 I 0.74556 0.25000 0.34761 1.00000
  I2 I 0.25444 0.75000 0.65239 1.00000
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