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Sm2YP3

Alexandria ALEX

Alex-ID: agm034282573 · Space group: C2/m (#12)

Basic Information

Formula
Sm2YP3
Alex-ID
agm034282573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.46
ų
Cell a
9.1144
Å
Cell b
9.1144
Å
Cell c
8.1533
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YP3
Sm
4.00 · 33.3%
Y
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5871
eV/atom
Corrected total energy
-83.3249
eV
Raw total energy
-83.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.3935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

YP SmP

Computed at

2025-02-02 23:56:53

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: agm034282573).

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 agm034282573
data_agm034282573
_cell_length_a     9.11440
_cell_length_b     9.11440
_cell_length_c     8.15333
_cell_angle_alpha  77.08355
_cell_angle_beta   102.91645
_cell_angle_gamma  154.14907
_cell_volume       287.45943
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83343 0.16657 0.16713 1.00000
  Sm3 Sm 0.16657 0.83343 0.83287 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83277 0.16723 0.66585 1.00000
  Y2 Y 0.16723 0.83277 0.33415 1.00000
  P1 P 0.33308 0.66692 0.91284 1.00000
  P2 P 0.66787 0.33213 0.58035 1.00000
  P3 P 0.66692 0.33308 0.08716 1.00000
  P4 P 0.00148 0.99852 0.25090 1.00000
  P5 P 0.99852 0.00148 0.74910 1.00000
  P6 P 0.33213 0.66787 0.41965 1.00000
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