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Pm3Sm2YP6

Alexandria ALEX

Alex-ID: agm034652902 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm2YP6
Alex-ID
agm034652902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.39
ų
Cell a
9.1773
Å
Cell b
9.1773
Å
Cell c
8.2092
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm2YP6
Pm
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.5742
eV/atom
Corrected total energy
-81.5122
eV
Raw total energy
-81.5122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.5724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3SmP4 PmSm3P4 YP

Computed at

2025-03-02 01:38:42

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: agm034652902).

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 agm034652902
data_agm034652902
_cell_length_a     9.17731
_cell_length_b     9.17731
_cell_length_c     8.20925
_cell_angle_alpha  77.08058
_cell_angle_beta   102.91942
_cell_angle_gamma  154.15377
_cell_volume       293.38629
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.83333 0.16667 0.16617 1.00000
  Pm3 Pm 0.16667 0.83333 0.83383 1.00000
  Sm1 Sm 0.83381 0.16619 0.66740 1.00000
  Sm2 Sm 0.16619 0.83381 0.33260 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33507 0.66493 0.91667 1.00000
  P2 P 0.66696 0.33304 0.58260 1.00000
  P3 P 0.66493 0.33507 0.08333 1.00000
  P4 P 0.00016 0.99984 0.24543 1.00000
  P5 P 0.99984 0.00016 0.75457 1.00000
  P6 P 0.33304 0.66696 0.41740 1.00000
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