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Y3P

Alexandria ALEX

Alex-ID: agm005492674 · Space group: Pmmn (#59)

Basic Information

Formula
Y3P
Alex-ID
agm005492674
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
216.63
ų
Cell a
3.7556
Å
Cell b
6.1595
Å
Cell c
9.3649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3P
Y
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-0.6127
eV/atom
Corrected total energy
-54.4996
eV
Raw total energy
-54.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.7980
Total magnetisation
1.3012
μB

Additional Information

Prototype ID

AB3_1600_spg59

Decomposition

Y6P5 Y

Computed at

2023-03-19 03:18:43.407684

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: agm005492674).

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 agm005492674
data_agm005492674
_cell_length_a     3.75555
_cell_length_b     6.15954
_cell_length_c     9.36494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.63422
_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 0.50000 0.00000 0.43916 1.00000
  Y2 Y 0.00000 0.50000 0.56084 1.00000
  Y3 Y 0.00000 0.74193 0.16616 1.00000
  Y4 Y 0.00000 0.25807 0.16616 1.00000
  Y5 Y 0.50000 0.24193 0.83384 1.00000
  Y6 Y 0.50000 0.75807 0.83384 1.00000
  P1 P 0.00000 0.00000 0.65972 1.00000
  P2 P 0.50000 0.50000 0.34028 1.00000
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