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Pa3PdSe6

Alexandria ALEX

Alex-ID: agm005994526 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pa3PdSe6
Alex-ID
agm005994526
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
510.15
ų
Cell a
6.7079
Å
Cell b
8.7950
Å
Cell c
8.7950
Å
α angle
100.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3PdSe6
Pa
6.00 · 30.0%
Pd
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.2087
eV/atom
Corrected total energy
-133.4399
eV
Raw total energy
-133.4399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
26.9040
Total magnetisation
4.6995
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

PaPd7 PaSe2 Pa2Se5

Computed at

2023-09-21 19:16:45

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: agm005994526).

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 agm005994526
data_agm005994526
_cell_length_a     6.70793
_cell_length_b     8.79504
_cell_length_c     8.79504
_cell_angle_alpha  100.52286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.15046
_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 0.46379 0.93591 0.73107 1.00000
  Pa2 Pa 0.96379 0.73107 0.93591 1.00000
  Pa3 Pa 0.36686 0.39199 0.60801 1.00000
  Pa4 Pa 0.86686 0.60801 0.39199 1.00000
  Pa5 Pa 0.96379 0.06409 0.26893 1.00000
  Pa6 Pa 0.46379 0.26893 0.06409 1.00000
  Pd1 Pd 0.08176 0.20658 0.79342 1.00000
  Pd2 Pd 0.58176 0.79342 0.20658 1.00000
  Se1 Se 0.16477 0.69952 0.63073 1.00000
  Se2 Se 0.66477 0.63073 0.69952 1.00000
  Se3 Se 0.21927 0.46554 0.91787 1.00000
  Se4 Se 0.71927 0.91787 0.46554 1.00000
  Se5 Se 0.17791 0.02418 0.97582 1.00000
  Se6 Se 0.66317 0.23111 0.76889 1.00000
  Se7 Se 0.16317 0.76889 0.23111 1.00000
  Se8 Se 0.67791 0.97582 0.02418 1.00000
  Se9 Se 0.21927 0.08213 0.53446 1.00000
  Se10 Se 0.71927 0.53446 0.08213 1.00000
  Se11 Se 0.16477 0.36927 0.30048 1.00000
  Se12 Se 0.66477 0.30048 0.36927 1.00000
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