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Pa2B10Pd

Alexandria ALEX

Alex-ID: agm017754895 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pa2B10Pd
Alex-ID
agm017754895
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
265.93
ų
Cell a
4.1414
Å
Cell b
5.6890
Å
Cell c
11.2872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2B10Pd
Pa
4.00 · 15.4%
B
20.00 · 76.9%
Pd
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-193.8043
eV
Raw total energy
-193.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
13.5844
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C10_10_spg55

Decomposition

PaB12 PaB4 BPd2

Computed at

2025-01-02 04:39:54

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: agm017754895).

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 agm017754895
data_agm017754895
_cell_length_a     4.14143
_cell_length_b     5.68901
_cell_length_c     11.28723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.93432
_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 0.50000 0.31299 0.35707 1.00000
  Pa2 Pa 0.50000 0.68701 0.64293 1.00000
  Pa3 Pa 0.50000 0.81299 0.14293 1.00000
  Pa4 Pa 0.50000 0.18701 0.85707 1.00000
  B1 B 0.00000 0.11492 0.04344 1.00000
  B2 B 0.00000 0.88508 0.95656 1.00000
  B3 B 0.00000 0.61492 0.45656 1.00000
  B4 B 0.00000 0.38508 0.54344 1.00000
  B5 B 0.00000 0.14043 0.19892 1.00000
  B6 B 0.00000 0.85957 0.80108 1.00000
  B7 B 0.30435 0.21750 0.62013 1.00000
  B8 B 0.30435 0.78250 0.37987 1.00000
  B9 B 0.69565 0.71750 0.87987 1.00000
  B10 B 0.69565 0.28250 0.12013 1.00000
  B11 B 0.69565 0.78250 0.37987 1.00000
  B12 B 0.69565 0.21750 0.62013 1.00000
  B13 B 0.30435 0.28250 0.12013 1.00000
  B14 B 0.30435 0.71750 0.87987 1.00000
  B15 B 0.00000 0.05123 0.69404 1.00000
  B16 B 0.00000 0.94877 0.30596 1.00000
  B17 B 0.00000 0.55123 0.80596 1.00000
  B18 B 0.00000 0.44877 0.19404 1.00000
  B19 B 0.00000 0.35957 0.69892 1.00000
  B20 B 0.00000 0.64043 0.30108 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
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