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Pa3Te5Se

Alexandria ALEX

Alex-ID: agm003563769 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Te5Se
Alex-ID
agm003563769
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
655.78
ų
Cell a
8.1982
Å
Cell b
8.1982
Å
Cell c
10.5490
Å
α angle
75.86
°
β angle
75.86
°
γ angle
76.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Te5Se
Pa
6.00 · 33.3%
Te
10.00 · 55.6%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.7778
eV/atom
Corrected total energy
-109.3903
eV
Raw total energy
-109.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.7156
Total magnetisation
6.0436
μB

Additional Information

Prototype ID

AB3C5_199_spg12

Decomposition

PaTe2 PaTeSe

Computed at

2022-03-25 07:05:03.810208

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: agm003563769).

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 agm003563769
data_agm003563769
_cell_length_a     8.19822
_cell_length_b     8.19822
_cell_length_c     10.54903
_cell_angle_alpha  75.86444
_cell_angle_beta   75.86444
_cell_angle_gamma  76.74163
_cell_volume       655.77574
_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 0.66194 0.66194 0.83425 1.00000
  Pa2 Pa 0.70951 0.70951 0.41518 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.33806 0.33806 0.16575 1.00000
  Pa6 Pa 0.29049 0.29049 0.58482 1.00000
  Te1 Te 0.00349 0.38130 0.37552 1.00000
  Te2 Te 0.29909 0.70091 0.00000 1.00000
  Te3 Te 0.75416 0.75416 0.07105 1.00000
  Te4 Te 0.48904 0.48904 0.33395 1.00000
  Te5 Te 0.51096 0.51096 0.66605 1.00000
  Te6 Te 0.24584 0.24584 0.92895 1.00000
  Te7 Te 0.38130 0.00349 0.37552 1.00000
  Te8 Te 0.70091 0.29909 0.00000 1.00000
  Te9 Te 0.99651 0.61870 0.62448 1.00000
  Te10 Te 0.61870 0.99651 0.62448 1.00000
  Se1 Se 0.06118 0.06118 0.72527 1.00000
  Se2 Se 0.93882 0.93882 0.27473 1.00000
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