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Sm

Alexandria ALEX

Alex-ID: agm077653404 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm
Alex-ID
agm077653404
Elements
1
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
270.04
ų
Cell a
3.6307
Å
Cell b
3.6307
Å
Cell c
23.6549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm
Sm
8.00 · 100.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-37.7162
eV
Raw total energy
-37.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
9.1622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1036_spg166

Decomposition

Sm

Computed at

2025-03-13 00:57:43

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: agm077653404).

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 agm077653404
data_agm077653404
_cell_length_a     3.63070
_cell_length_b     3.63070
_cell_length_c     23.65489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.04291
_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 0.33333 0.66667 0.87470 1.00000
  Sm2 Sm 0.66667 0.33333 0.12530 1.00000
  Sm3 Sm 0.66667 0.33333 0.37470 1.00000
  Sm4 Sm 0.33333 0.66667 0.62530 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.00000 0.00000 0.50000 1.00000
  Sm7 Sm 0.33333 0.66667 0.25000 1.00000
  Sm8 Sm 0.66667 0.33333 0.75000 1.00000
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