Navigation

HEAS Data Platform · Materials Science Database

Pa3Zn5Te

Alexandria ALEX

Alex-ID: agm072409092 · Space group: P1 (#1)

Basic Information

Formula
Pa3Zn5Te
Alex-ID
agm072409092
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.37
ų
Cell a
5.8611
Å
Cell b
6.4289
Å
Cell c
5.8528
Å
α angle
114.54
°
β angle
89.07
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Zn5Te
Pa
3.00 · 33.3%
Zn
5.00 · 55.6%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-38.8600
eV
Raw total energy
-38.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1065_spg8

Decomposition

Pa7Te Pa2Zn17 PaTe2

Computed at

2024-09-25 02:10:31.084824

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: agm072409092).

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 agm072409092
data_agm072409092
_cell_length_a     5.86111
_cell_length_b     6.42893
_cell_length_c     5.85280
_cell_angle_alpha  114.53979
_cell_angle_beta   89.06596
_cell_angle_gamma  106.22090
_cell_volume       191.37144
_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 0.34242 0.61560 0.38748 1.00000
  Pa2 Pa 0.92015 0.02099 0.31110 1.00000
  Pa3 Pa 0.47148 0.00059 0.84337 1.00000
  Zn1 Zn 0.09659 0.58336 0.86572 1.00000
  Zn2 Zn 0.81804 0.49073 0.18954 1.00000
  Zn3 Zn 0.88630 0.76694 0.66092 1.00000
  Zn4 Zn 0.04421 0.20656 0.91710 1.00000
  Zn5 Zn 0.55108 0.56828 0.89274 1.00000
  Te1 Te 0.45707 0.15483 0.41541 1.00000
Get direct link