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Mo(Pd3Se4)2

Alexandria ALEX

Alex-ID: agm072437267 · Space group: P1 (#1)

Basic Information

Formula
Mo(Pd3Se4)2
Alex-ID
agm072437267
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.76
ų
Cell a
6.3701
Å
Cell b
7.1462
Å
Cell c
7.7169
Å
α angle
113.31
°
β angle
102.90
°
γ angle
99.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(Pd3Se4)2
Mo
1.00 · 6.7%
Pd
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-0.2131
eV/atom
Corrected total energy
-73.1091
eV
Raw total energy
-73.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
7.5135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_128_spg148

Decomposition

PdSe MoSe2

Computed at

2024-10-07 07:37:36.886096

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: agm072437267).

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 agm072437267
data_agm072437267
_cell_length_a     6.37007
_cell_length_b     7.14620
_cell_length_c     7.71692
_cell_angle_alpha  113.31151
_cell_angle_beta   102.89960
_cell_angle_gamma  99.96961
_cell_volume       300.75610
_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
  Mo1 Mo 0.86201 0.25071 0.64340 1.00000
  Pd1 Pd 0.80462 0.68677 0.89250 1.00000
  Pd2 Pd 0.25412 0.35028 0.18173 1.00000
  Pd3 Pd 0.32955 0.49279 0.73028 1.00000
  Pd4 Pd 0.74601 0.63714 0.42810 1.00000
  Pd5 Pd 0.26686 0.95574 0.18916 1.00000
  Pd6 Pd 0.28457 0.93366 0.68800 1.00000
  Se1 Se 0.12874 0.53479 0.97746 1.00000
  Se2 Se 0.52594 0.89593 0.46825 1.00000
  Se3 Se 0.61082 0.33856 0.88678 1.00000
  Se4 Se 0.01060 0.02193 0.87232 1.00000
  Se5 Se 0.99400 0.40550 0.43079 1.00000
  Se6 Se 0.99957 0.94113 0.41143 1.00000
  Se7 Se 0.52253 0.35115 0.47621 1.00000
  Se8 Se 0.53499 0.91940 0.97652 1.00000
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