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Pm7SmY3

Alexandria ALEX

Alex-ID: agm005962367 · Space group: P-1 (#2)

Basic Information

Formula
Pm7SmY3
Alex-ID
agm005962367
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.41
ų
Cell a
6.7868
Å
Cell b
6.5838
Å
Cell c
8.7910
Å
α angle
81.29
°
β angle
79.73
°
γ angle
96.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7SmY3
Pm
7.00 · 63.6%
Sm
1.00 · 9.1%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-55.9926
eV
Raw total energy
-55.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-08-12 23:01:28.772432

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: agm005962367).

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 agm005962367
data_agm005962367
_cell_length_a     6.78684
_cell_length_b     6.58385
_cell_length_c     8.79105
_cell_angle_alpha  81.29122
_cell_angle_beta   79.72884
_cell_angle_gamma  96.14877
_cell_volume       378.41448
_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 0.77277 0.28849 0.20799 1.00000
  Pm2 Pm 0.73588 0.98451 0.58149 1.00000
  Pm3 Pm 0.28687 0.44092 0.14262 1.00000
  Pm4 Pm 0.71313 0.55908 0.85738 1.00000
  Pm5 Pm 0.00000 0.50000 0.50000 1.00000
  Pm6 Pm 0.26412 0.01549 0.41851 1.00000
  Pm7 Pm 0.22723 0.71151 0.79201 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.93331 0.81739 0.16716 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.06669 0.18261 0.83284 1.00000
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