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Y3As2P

Alexandria ALEX

Alex-ID: agm017714643 · Space group: C2/c (#15)

Basic Information

Formula
Y3As2P
Alex-ID
agm017714643
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.06
ų
Cell a
7.0828
Å
Cell b
7.0828
Å
Cell c
7.0777
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3As2P
Y
6.00 · 50.0%
As
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.5768
eV/atom
Corrected total energy
-87.1184
eV
Raw total energy
-87.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5369
eV
DOS at Fermi level
1.7801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_345_spg9

Decomposition

YAs YP

Computed at

2025-04-15 08:07:08

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: agm017714643).

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 agm017714643
data_agm017714643
_cell_length_a     7.08281
_cell_length_b     7.08281
_cell_length_c     7.07771
_cell_angle_alpha  80.42085
_cell_angle_beta   99.57915
_cell_angle_gamma  60.02891
_cell_volume       290.06275
_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 0.66206 0.17562 0.49983 1.00000
  Y2 Y 0.82438 0.33794 0.99983 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.33794 0.82438 0.50017 1.00000
  Y5 Y 0.50000 0.00000 0.00000 1.00000
  Y6 Y 0.17562 0.66206 0.00017 1.00000
  As1 As 0.91672 0.91672 0.25000 1.00000
  As2 As 0.24886 0.24886 0.25000 1.00000
  As3 As 0.08328 0.08328 0.75000 1.00000
  As4 As 0.75114 0.75114 0.75000 1.00000
  P1 P 0.58412 0.58412 0.25000 1.00000
  P2 P 0.41588 0.41588 0.75000 1.00000
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