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YAl3P2

Alexandria ALEX

Alex-ID: agm005526005 · Space group: P6/mmm (#191)

Basic Information

Formula
YAl3P2
Alex-ID
agm005526005
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
322.44
ų
Cell a
9.9743
Å
Cell b
9.9743
Å
Cell c
3.7424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl3P2
Y
3.00 · 16.7%
P
6.00 · 33.3%
Al
9.00 · 50.0%

Energy & Stability

Energy above hull
0.3734
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-92.2767
eV
Raw total energy
-92.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.2249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

AlP Al YP

Computed at

2023-08-01 23:11:55

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: agm005526005).

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 agm005526005
data_agm005526005
_cell_length_a     9.97434
_cell_length_b     9.97434
_cell_length_c     3.74241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.44150
_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 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41029 0.20514 0.00000 1.00000
  P2 P 0.79486 0.20514 0.00000 1.00000
  P3 P 0.79486 0.58972 0.00000 1.00000
  P4 P 0.58971 0.79486 0.00000 1.00000
  P5 P 0.20514 0.79486 0.00000 1.00000
  P6 P 0.20514 0.41028 0.00000 1.00000
  Al1 Al 0.00000 0.71438 0.50000 1.00000
  Al2 Al 0.28562 0.28562 0.50000 1.00000
  Al3 Al 0.71437 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.28562 0.50000 1.00000
  Al5 Al 0.71438 0.71438 0.50000 1.00000
  Al6 Al 0.28563 0.00000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.50000 0.50000 0.00000 1.00000
  Al9 Al 0.50000 0.00000 0.00000 1.00000
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