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Ba8PdSe4

Alexandria ALEX

Alex-ID: agm097398014 · Space group: P1 (#1)

Basic Information

Formula
Ba8PdSe4
Alex-ID
agm097398014
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
576.51
ų
Cell a
4.4149
Å
Cell b
12.5023
Å
Cell c
11.6370
Å
α angle
63.84
°
β angle
89.87
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8PdSe4
Ba
8.00 · 61.5%
Pd
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-1.1663
eV/atom
Corrected total energy
-49.6988
eV
Raw total energy
-49.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.4240
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB4C8_1461_spg1

Decomposition

Ba6Pd Ba3Pd BaSe

Computed at

2025-06-18 17:27:50

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: agm097398014).

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 agm097398014
data_agm097398014
_cell_length_a     4.41491
_cell_length_b     12.50235
_cell_length_c     11.63703
_cell_angle_alpha  63.83624
_cell_angle_beta   89.87076
_cell_angle_gamma  89.90612
_cell_volume       576.51039
_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
  Ba1 Ba 0.92867 0.18821 0.99290 1.00000
  Ba2 Ba 0.92238 0.62039 0.32588 1.00000
  Ba3 Ba 0.42112 0.66232 0.78610 1.00000
  Ba4 Ba 0.41918 0.09571 0.58119 1.00000
  Ba5 Ba 0.42104 0.89827 0.38789 1.00000
  Ba6 Ba 0.42348 0.41090 0.19626 1.00000
  Ba7 Ba 0.42223 0.38814 0.62875 1.00000
  Ba8 Ba 0.42344 0.85681 0.00492 1.00000
  Pd1 Pd 0.43138 0.13275 0.82807 1.00000
  Se1 Se 0.92221 0.90473 0.18349 1.00000
  Se2 Se 0.92292 0.63421 0.02714 1.00000
  Se3 Se 0.92178 0.32906 0.43834 1.00000
  Se4 Se 0.92018 0.87850 0.61908 1.00000
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