Navigation

HEAS Data Platform · Materials Science Database

Pm3PdSe2

Alexandria ALEX

Alex-ID: agm005756816 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm3PdSe2
Alex-ID
agm005756816
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
317.93
ų
Cell a
4.0677
Å
Cell b
4.0677
Å
Cell c
22.1872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PdSe2
Pm
6.00 · 50.0%
Pd
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.4148
eV/atom
Corrected total energy
-69.8289
eV
Raw total energy
-69.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
7.8458
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3_1369_spg194

Decomposition

Pm6PdSe5 PmPd

Computed at

2023-08-24 20:41:36.922902

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: agm005756816).

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 agm005756816
data_agm005756816
_cell_length_a     4.06773
_cell_length_b     4.06773
_cell_length_c     22.18724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.93418
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33333 0.66667 0.16634 1.00000
  Pm3 Pm 0.33333 0.66667 0.33366 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pm5 Pm 0.66667 0.33333 0.66634 1.00000
  Pm6 Pm 0.66667 0.33333 0.83366 1.00000
  Pd1 Pd 0.00000 0.00000 0.25000 1.00000
  Pd2 Pd 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.91922 1.00000
  Se2 Se 0.66667 0.33333 0.08078 1.00000
  Se3 Se 0.66667 0.33333 0.41922 1.00000
  Se4 Se 0.33333 0.66667 0.58078 1.00000
Get direct link