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Y3P2Cl

Alexandria ALEX

Alex-ID: agm005803229 · Space group: C2/m (#12)

Basic Information

Formula
Y3P2Cl
Alex-ID
agm005803229
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.38
ų
Cell a
4.0001
Å
Cell b
7.0595
Å
Cell c
11.3555
Å
α angle
114.46
°
β angle
90.00
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3P2Cl
Y
6.00 · 50.0%
P
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.7168
eV/atom
Corrected total energy
-83.5271
eV
Raw total energy
-83.5271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
4.3288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

Y6P5Cl Y2PCl2 Y

Computed at

2023-08-24 07:18:48.597116

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: agm005803229).

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 agm005803229
data_agm005803229
_cell_length_a     4.00011
_cell_length_b     7.05949
_cell_length_c     11.35554
_cell_angle_alpha  114.46263
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45810
_cell_volume       277.38124
_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 0.64727 0.29453 0.08771 1.00000
  Y2 Y 0.98060 0.96119 0.74039 1.00000
  Y3 Y 0.66334 0.32667 0.57125 1.00000
  Y4 Y 0.01940 0.03881 0.25961 1.00000
  Y5 Y 0.35273 0.70547 0.91229 1.00000
  Y6 Y 0.33666 0.67333 0.42875 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.67240 0.34479 0.33541 1.00000
  P4 P 0.32760 0.65521 0.66459 1.00000
  Cl1 Cl 0.32791 0.65582 0.15482 1.00000
  Cl2 Cl 0.67209 0.34418 0.84518 1.00000
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