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Sm

Alexandria ALEX

Alex-ID: agm007809566 · Space group: Immm (#71)

Basic Information

Formula
Sm
Alex-ID
agm007809566
Elements
1
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.24
ų
Cell a
9.2889
Å
Cell b
9.2889
Å
Cell c
9.2889
Å
α angle
157.14
°
β angle
96.60
°
γ angle
87.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm
Sm
9.00 · 100.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-42.1637
eV
Raw total energy
-42.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_949_spg71

Decomposition

Sm

Computed at

2024-04-24 03:29:00.329897

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: agm007809566).

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 agm007809566
data_agm007809566
_cell_length_a     9.28886
_cell_length_b     9.28886
_cell_length_c     9.28886
_cell_angle_alpha  157.13971
_cell_angle_beta   96.60145
_cell_angle_gamma  87.91299
_cell_volume       304.23524
_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
  Sm1 Sm 0.66809 0.31176 0.35633 1.00000
  Sm2 Sm 0.04458 0.68824 0.35633 1.00000
  Sm3 Sm 0.33191 0.68824 0.64367 1.00000
  Sm4 Sm 0.95542 0.31176 0.64367 1.00000
  Sm5 Sm 0.37268 0.37268 0.00000 1.00000
  Sm6 Sm 0.62732 0.62732 0.00000 1.00000
  Sm7 Sm 0.00000 0.00000 0.00000 1.00000
  Sm8 Sm 0.29339 0.00000 0.29339 1.00000
  Sm9 Sm 0.70661 0.00000 0.70661 1.00000
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