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YFe3P2

Alexandria ALEX

Alex-ID: agm033745274 · Space group: C2/m (#12)

Basic Information

Formula
YFe3P2
Alex-ID
agm033745274
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.12
ų
Cell a
7.6493
Å
Cell b
7.6493
Å
Cell c
9.1940
Å
α angle
75.26
°
β angle
75.26
°
γ angle
27.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe3P2
Y
3.00 · 16.7%
Fe
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.7885
eV/atom
Corrected total energy
-142.2060
eV
Raw total energy
-142.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
13.1121
Total magnetisation
7.4596
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

Y(FeP)2 Fe

Computed at

2024-10-15 17:27:04.776350

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: agm033745274).

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 agm033745274
data_agm033745274
_cell_length_a     7.64935
_cell_length_b     7.64935
_cell_length_c     9.19405
_cell_angle_alpha  75.26385
_cell_angle_beta   75.26385
_cell_angle_gamma  27.92325
_cell_volume       243.11567
_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
  Y1 Y 0.15993 0.15993 0.79742 1.00000
  Y2 Y 0.84007 0.84007 0.20258 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.04389 0.04389 0.14555 1.00000
  Fe2 Fe 0.95611 0.95611 0.85445 1.00000
  Fe3 Fe 0.21347 0.21347 0.10453 1.00000
  Fe4 Fe 0.78653 0.78653 0.89547 1.00000
  Fe5 Fe 0.62296 0.62296 0.28704 1.00000
  Fe6 Fe 0.37704 0.37704 0.71296 1.00000
  Fe7 Fe 0.50000 0.50000 0.00000 1.00000
  Fe8 Fe 0.31750 0.31750 0.47368 1.00000
  Fe9 Fe 0.68250 0.68250 0.52632 1.00000
  P1 P 0.19563 0.19563 0.35593 1.00000
  P2 P 0.80437 0.80437 0.64407 1.00000
  P3 P 0.46659 0.46659 0.28176 1.00000
  P4 P 0.53341 0.53341 0.71824 1.00000
  P5 P 0.35418 0.35418 0.95816 1.00000
  P6 P 0.64582 0.64582 0.04184 1.00000
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