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Fe3GeP5

Alexandria ALEX

Alex-ID: agm050374792 · Space group: P2/m (#10)

Basic Information

Formula
Fe3GeP5
Alex-ID
agm050374792
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.00
ų
Cell a
5.6891
Å
Cell b
2.7148
Å
Cell c
15.3469
Å
α angle
90.00
°
β angle
90.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3GeP5
Fe
6.00 · 33.3%
Ge
2.00 · 11.1%
P
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.3916
eV/atom
Corrected total energy
-121.1583
eV
Raw total energy
-121.1583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
12.2572
Total magnetisation
0.8360
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

FeP2 Ge FeP

Computed at

2024-12-29 21:03:20

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: agm050374792).

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 agm050374792
data_agm050374792
_cell_length_a     5.68908
_cell_length_b     2.71484
_cell_length_c     15.34693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.87970
_cell_angle_gamma  90.00000
_cell_volume       237.00402
_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 0.50000 1.00000
  Fe2 Fe 0.48111 0.00000 0.83522 1.00000
  Fe3 Fe 0.51889 0.00000 0.16478 1.00000
  Fe4 Fe 0.00892 0.50000 0.65726 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.99108 0.50000 0.34274 1.00000
  Ge1 Ge 0.12642 0.00000 0.22596 1.00000
  Ge2 Ge 0.87358 0.00000 0.77404 1.00000
  P1 P 0.36890 0.50000 0.72135 1.00000
  P2 P 0.36594 0.50000 0.39206 1.00000
  P3 P 0.37347 0.50000 0.05830 1.00000
  P4 P 0.13423 0.00000 0.55415 1.00000
  P5 P 0.13211 0.00000 0.89664 1.00000
  P6 P 0.86789 0.00000 0.10336 1.00000
  P7 P 0.86577 0.00000 0.44585 1.00000
  P8 P 0.63406 0.50000 0.60794 1.00000
  P9 P 0.62653 0.50000 0.94170 1.00000
  P10 P 0.63110 0.50000 0.27865 1.00000
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