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Pm2Sm8Sc3

Alexandria ALEX

Alex-ID: agm005606241 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Sm8Sc3
Alex-ID
agm005606241
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.19
ų
Cell a
6.1566
Å
Cell b
6.1496
Å
Cell c
11.1760
Å
α angle
79.54
°
β angle
89.84
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm8Sc3
Pm
2.00 · 15.4%
Sm
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0499
eV/atom
Corrected total energy
-65.6360
eV
Raw total energy
-65.6360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3867
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

PmSm2 Sm Sc

Computed at

2023-06-16 08:43:16.839042

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: agm005606241).

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 agm005606241
data_agm005606241
_cell_length_a     6.15659
_cell_length_b     6.14964
_cell_length_c     11.17602
_cell_angle_alpha  79.54374
_cell_angle_beta   89.84454
_cell_angle_gamma  99.48524
_cell_volume       410.18536
_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 0.76841 0.61517 0.53954 1.00000
  Pm2 Pm 0.23159 0.38483 0.46046 1.00000
  Sm1 Sm 0.08539 0.45664 0.14564 1.00000
  Sm2 Sm 0.91461 0.54336 0.85436 1.00000
  Sm3 Sm 0.16041 0.92291 0.29830 1.00000
  Sm4 Sm 0.83959 0.07709 0.70170 1.00000
  Sm5 Sm 0.30684 0.84707 0.62267 1.00000
  Sm6 Sm 0.37816 0.30790 0.78214 1.00000
  Sm7 Sm 0.62184 0.69210 0.21786 1.00000
  Sm8 Sm 0.69316 0.15293 0.37733 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.54093 0.22300 0.07243 1.00000
  Sc3 Sc 0.45907 0.77700 0.92757 1.00000
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