Navigation

HEAS Data Platform · Materials Science Database

Be2In2GaPd5

Alexandria ALEX

Alex-ID: agm005140977 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2In2GaPd5
Alex-ID
agm005140977
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
298.69
ų
Cell a
3.2455
Å
Cell b
9.5934
Å
Cell c
9.5934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2In2GaPd5
Be
4.00 · 20.0%
In
4.00 · 20.0%
Ga
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.4823
eV/atom
Corrected total energy
-93.6156
eV
Raw total energy
-93.6156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

InPd BePd GaPd

Computed at

2022-07-14 15:07:45.918209

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: agm005140977).

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 agm005140977
data_agm005140977
_cell_length_a     3.24545
_cell_length_b     9.59344
_cell_length_c     9.59344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.69193
_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 0.00000 0.12609 0.62609 1.00000
  Be2 Be 0.00000 0.87391 0.37391 1.00000
  Be3 Be 0.00000 0.62609 0.87391 1.00000
  Be4 Be 0.00000 0.37391 0.12609 1.00000
  In1 In 0.00000 0.67180 0.17180 1.00000
  In2 In 0.00000 0.32820 0.82820 1.00000
  In3 In 0.00000 0.17180 0.32820 1.00000
  In4 In 0.00000 0.82820 0.67180 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20280 0.07850 1.00000
  Pd2 Pd 0.50000 0.79720 0.92150 1.00000
  Pd3 Pd 0.50000 0.07850 0.79720 1.00000
  Pd4 Pd 0.50000 0.70280 0.42150 1.00000
  Pd5 Pd 0.50000 0.92150 0.20280 1.00000
  Pd6 Pd 0.50000 0.29720 0.57850 1.00000
  Pd7 Pd 0.50000 0.57850 0.70280 1.00000
  Pd8 Pd 0.50000 0.42150 0.29720 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link