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Be(FePd2)2

Alexandria ALEX

Alex-ID: agm096603042 · Space group: Pmm2 (#25)

Basic Information

Formula
Be(FePd2)2
Alex-ID
agm096603042
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
97.67
ų
Cell a
3.8714
Å
Cell b
3.8691
Å
Cell c
6.5206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(FePd2)2
Be
1.00 · 14.3%
Fe
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-41.9991
eV
Raw total energy
-41.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.6721
Total magnetisation
6.6117
μB

Additional Information

Prototype ID

AB2C4_610_spg6

Decomposition

Be3Pd5 FePd2 Fe

Computed at

2025-04-10 14:09:40

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: agm096603042).

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 agm096603042
data_agm096603042
_cell_length_a     3.87144
_cell_length_b     3.86914
_cell_length_c     6.52058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.67276
_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 0.50000 0.92190 1.00000
  Fe1 Fe 0.50000 0.00000 0.15386 1.00000
  Fe2 Fe 0.00000 0.00000 0.42454 1.00000
  Pd1 Pd 0.00000 0.50000 0.12839 1.00000
  Pd2 Pd 0.50000 0.00000 0.73826 1.00000
  Pd3 Pd 0.50000 0.50000 0.41903 1.00000
  Pd4 Pd 0.00000 0.50000 0.71402 1.00000
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