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HEAS Data Platform · Materials Science Database

Pm8Sm2Y3

Alexandria ALEX

Alex-ID: agm005603754 · Space group: P-1 (#2)

Basic Information

Formula
Pm8Sm2Y3
Alex-ID
agm005603754
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
439.71
ų
Cell a
6.2896
Å
Cell b
6.2869
Å
Cell c
11.4774
Å
α angle
79.43
°
β angle
90.05
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm2Y3
Pm
8.00 · 61.5%
Sm
2.00 · 15.4%
Y
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-66.6430
eV
Raw total energy
-66.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-06-16 16:51:56.656398

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: agm005603754).

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 agm005603754
data_agm005603754
_cell_length_a     6.28959
_cell_length_b     6.28687
_cell_length_c     11.47738
_cell_angle_alpha  79.43469
_cell_angle_beta   90.04712
_cell_angle_gamma  99.58126
_cell_volume       439.71258
_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 0.07811 0.46219 0.15285 1.00000
  Pm2 Pm 0.92189 0.53781 0.84715 1.00000
  Pm3 Pm 0.15399 0.92275 0.30623 1.00000
  Pm4 Pm 0.84601 0.07725 0.69377 1.00000
  Pm5 Pm 0.30757 0.84604 0.61627 1.00000
  Pm6 Pm 0.38391 0.30741 0.77021 1.00000
  Pm7 Pm 0.61609 0.69259 0.22979 1.00000
  Pm8 Pm 0.69243 0.15396 0.38373 1.00000
  Sm1 Sm 0.76936 0.61506 0.53933 1.00000
  Sm2 Sm 0.23064 0.38494 0.46067 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.53908 0.23084 0.07616 1.00000
  Y3 Y 0.46092 0.76916 0.92384 1.00000
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