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Be4IrPd3

Alexandria ALEX

Alex-ID: agm005994072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be4IrPd3
Alex-ID
agm005994072
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
90.24
ų
Cell a
2.8296
Å
Cell b
2.8296
Å
Cell c
11.2704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4IrPd3
Be
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6243
eV/atom
Corrected total energy
-44.3391
eV
Raw total energy
-44.3390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Be6IrPd5 Be3IrPd2

Computed at

2023-09-14 17:44:00.633964

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: agm005994072).

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 agm005994072
data_agm005994072
_cell_length_a     2.82957
_cell_length_b     2.82957
_cell_length_c     11.27045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.23675
_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 0.00000 0.88788 1.00000
  Be2 Be 0.00000 0.00000 0.11212 1.00000
  Be3 Be 0.00000 0.00000 0.37090 1.00000
  Be4 Be 0.00000 0.00000 0.62910 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.25096 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.74904 1.00000
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