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YFe2PN

Alexandria ALEX

Alex-ID: agm022692008 · Space group: Cmcm (#63)

Basic Information

Formula
YFe2PN
Alex-ID
agm022692008
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.73
ų
Cell a
5.5397
Å
Cell b
5.5397
Å
Cell c
6.6619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2PN
Y
2.00 · 20.0%
Fe
4.00 · 40.0%
P
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.0207
eV/atom
Corrected total energy
-83.7081
eV
Raw total energy
-83.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
5.6243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Fe2P YN

Computed at

2024-10-27 08:52:26.876641

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: agm022692008).

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 agm022692008
data_agm022692008
_cell_length_a     5.53972
_cell_length_b     5.53972
_cell_length_c     6.66185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.40399
_cell_volume       124.72809
_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 0.54473 0.45527 0.25000 1.00000
  Y2 Y 0.45527 0.54473 0.75000 1.00000
  Fe1 Fe 0.83381 0.16619 0.44591 1.00000
  Fe2 Fe 0.16619 0.83381 0.55409 1.00000
  Fe3 Fe 0.83381 0.16619 0.05409 1.00000
  Fe4 Fe 0.16619 0.83381 0.94591 1.00000
  P1 P 0.27039 0.72961 0.25000 1.00000
  P2 P 0.72961 0.27039 0.75000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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