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Pm8SmSc2

Alexandria ALEX

Alex-ID: agm005991520 · Space group: Immm (#71)

Basic Information

Formula
Pm8SmSc2
Alex-ID
agm005991520
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.83
ų
Cell a
5.5160
Å
Cell b
8.3771
Å
Cell c
9.3141
Å
α angle
116.73
°
β angle
107.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8SmSc2
Pm
8.00 · 72.7%
Sm
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
0.1226
eV/atom
Corrected total energy
-54.0434
eV
Raw total energy
-54.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1797
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Pm PmSm2 Sc

Computed at

2023-09-29 23:11:22

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: agm005991520).

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 agm005991520
data_agm005991520
_cell_length_a     5.51605
_cell_length_b     8.37708
_cell_length_c     9.31409
_cell_angle_alpha  116.72993
_cell_angle_beta   107.15377
_cell_angle_gamma  90.00079
_cell_volume       362.83096
_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 0.64336 0.84626 0.28703 1.00000
  Pm2 Pm 0.35648 0.55923 0.71265 1.00000
  Pm3 Pm 0.16190 0.16164 0.32356 1.00000
  Pm4 Pm 0.00006 0.30086 0.00012 1.00000
  Pm5 Pm 0.83810 0.83836 0.67644 1.00000
  Pm6 Pm 0.64352 0.44077 0.28735 1.00000
  Pm7 Pm 0.35664 0.15374 0.71296 1.00000
  Pm8 Pm 0.99994 0.69914 0.99988 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19973 0.70041 0.40046 1.00000
  Sc2 Sc 0.80027 0.29959 0.59954 1.00000
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