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FeP6Pd

Alexandria ALEX

Alex-ID: agm005803715 · Space group: C2/m (#12)

Basic Information

Formula
FeP6Pd
Alex-ID
agm005803715
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.20
ų
Cell a
6.9078
Å
Cell b
6.9078
Å
Cell c
6.8435
Å
α angle
109.40
°
β angle
109.36
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeP6Pd
Fe
2.00 · 12.5%
P
12.00 · 75.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3886
eV/atom
Corrected total energy
-98.4472
eV
Raw total energy
-98.4472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1538
eV
DOS at Fermi level
0.4333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

FeP4 P2Pd

Computed at

2023-07-25 01:34:30.635311

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: agm005803715).

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 agm005803715
data_agm005803715
_cell_length_a     6.90778
_cell_length_b     6.90778
_cell_length_c     6.84350
_cell_angle_alpha  109.39941
_cell_angle_beta   109.36357
_cell_angle_gamma  110.02703
_cell_volume       250.19961
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  P1 P 0.14725 0.65790 0.80516 1.00000
  P2 P 0.85275 0.34210 0.19484 1.00000
  P3 P 0.86350 0.63620 0.49971 1.00000
  P4 P 0.13650 0.36380 0.50029 1.00000
  P5 P 0.78898 0.15604 0.66002 1.00000
  P6 P 0.21102 0.84396 0.33998 1.00000
  P7 P 0.50398 0.87105 0.66002 1.00000
  P8 P 0.49602 0.12895 0.33998 1.00000
  P9 P 0.63235 0.78891 0.12695 1.00000
  P10 P 0.36765 0.21109 0.87305 1.00000
  P11 P 0.66196 0.50540 0.87305 1.00000
  P12 P 0.33804 0.49460 0.12695 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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