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Fe2AsPd4

Alexandria ALEX

Alex-ID: agm095988517 · Space group: Pmm2 (#25)

Basic Information

Formula
Fe2AsPd4
Alex-ID
agm095988517
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
106.80
ų
Cell a
4.0190
Å
Cell b
3.9003
Å
Cell c
6.8137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AsPd4
Fe
2.00 · 28.6%
As
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-43.3108
eV
Raw total energy
-43.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.7624
Total magnetisation
6.1534
μB

Additional Information

Prototype ID

AB2C4_4553_spg1

Decomposition

AsPd3 Fe FePd2

Computed at

2025-04-10 17:24:13

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: agm095988517).

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 agm095988517
data_agm095988517
_cell_length_a     4.01898
_cell_length_b     3.90025
_cell_length_c     6.81368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.80476
_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
  Fe1 Fe 0.50000 0.00000 0.16473 1.00000
  Fe2 Fe 0.00000 0.00000 0.41741 1.00000
  As1 As 0.50000 0.50000 0.93441 1.00000
  Pd1 Pd 0.00000 0.50000 0.15106 1.00000
  Pd2 Pd 0.50000 0.00000 0.70869 1.00000
  Pd3 Pd 0.50000 0.50000 0.42036 1.00000
  Pd4 Pd 0.00000 0.50000 0.70334 1.00000
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