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Be(GaPd4)2

Alexandria ALEX

Alex-ID: agm003530784 · Space group: C2/m (#12)

Basic Information

Formula
Be(GaPd4)2
Alex-ID
agm003530784
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.93
ų
Cell a
4.0507
Å
Cell b
5.5200
Å
Cell c
7.7287
Å
α angle
101.89
°
β angle
105.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(GaPd4)2
Be
1.00 · 9.1%
Ga
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.4246
eV/atom
Corrected total energy
-55.9986
eV
Raw total energy
-55.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
4.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

BePd3 Ga5Pd13 BePd2

Computed at

2022-03-13 18:34:12.189553

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: agm003530784).

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 agm003530784
data_agm003530784
_cell_length_a     4.05072
_cell_length_b     5.52002
_cell_length_c     7.72873
_cell_angle_alpha  101.88733
_cell_angle_beta   105.19208
_cell_angle_gamma  90.00000
_cell_volume       162.93179
_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
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.81806 0.26027 0.63612 1.00000
  Ga2 Ga 0.18194 0.73973 0.36388 1.00000
  Pd1 Pd 0.40418 0.53748 0.80836 1.00000
  Pd2 Pd 0.64667 0.98684 0.29334 1.00000
  Pd3 Pd 0.78847 0.68929 0.57695 1.00000
  Pd4 Pd 0.98439 0.23590 0.96878 1.00000
  Pd5 Pd 0.21153 0.31071 0.42305 1.00000
  Pd6 Pd 0.35333 0.01316 0.70666 1.00000
  Pd7 Pd 0.59582 0.46252 0.19164 1.00000
  Pd8 Pd 0.01561 0.76410 0.03122 1.00000
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