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Pa6TePt8

Alexandria ALEX

Alex-ID: agm072896271 · Space group: P-1 (#2)

Basic Information

Formula
Pa6TePt8
Alex-ID
agm072896271
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
318.20
ų
Cell a
5.7807
Å
Cell b
7.9877
Å
Cell c
8.6309
Å
α angle
121.84
°
β angle
97.59
°
γ angle
101.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6TePt8
Pa
6.00 · 40.0%
Te
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.8811
eV/atom
Corrected total energy
-122.0539
eV
Raw total energy
-122.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
16.5087
Total magnetisation
2.0591
μB

Additional Information

Prototype ID

AB6C8_565_spg2

Decomposition

Pa3Pt4 PaPt2 PaTe2

Computed at

2024-10-08 12:41:22.034615

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: agm072896271).

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 agm072896271
data_agm072896271
_cell_length_a     5.78065
_cell_length_b     7.98768
_cell_length_c     8.63092
_cell_angle_alpha  121.83788
_cell_angle_beta   97.59035
_cell_angle_gamma  101.41676
_cell_volume       318.19836
_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 0.12856 0.33903 0.47035 1.00000
  Pa2 Pa 0.72794 0.11187 0.75481 1.00000
  Pa3 Pa 0.61906 0.62792 0.91506 1.00000
  Pa4 Pa 0.87144 0.66097 0.52965 1.00000
  Pa5 Pa 0.27206 0.88813 0.24519 1.00000
  Pa6 Pa 0.38094 0.37208 0.08494 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.64766 0.16544 0.18618 1.00000
  Pt2 Pt 0.35234 0.83456 0.81382 1.00000
  Pt3 Pt 0.37306 0.69757 0.44834 1.00000
  Pt4 Pt 0.76887 0.87485 0.33999 1.00000
  Pt5 Pt 0.90588 0.49692 0.14181 1.00000
  Pt6 Pt 0.62694 0.30243 0.55166 1.00000
  Pt7 Pt 0.23113 0.12515 0.66001 1.00000
  Pt8 Pt 0.09412 0.50308 0.85819 1.00000
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