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Sm8MgSc2

Alexandria ALEX

Alex-ID: agm005991266 · Space group: Immm (#71)

Basic Information

Formula
Sm8MgSc2
Alex-ID
agm005991266
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.11
ų
Cell a
5.4576
Å
Cell b
7.6467
Å
Cell c
9.6148
Å
α angle
113.43
°
β angle
106.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8MgSc2
Sm
8.00 · 72.7%
Mg
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1135
eV/atom
Corrected total energy
-50.7972
eV
Raw total energy
-50.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
20.4750
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Sm SmMg Sc

Computed at

2023-09-27 04:36:38

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: agm005991266).

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 agm005991266
data_agm005991266
_cell_length_a     5.45757
_cell_length_b     7.64673
_cell_length_c     9.61480
_cell_angle_alpha  113.43126
_cell_angle_beta   106.48780
_cell_angle_gamma  90.00000
_cell_volume       350.10712
_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 0.63755 0.85471 0.27510 1.00000
  Sm2 Sm 0.36246 0.57961 0.72491 1.00000
  Sm3 Sm 0.17787 0.17787 0.35573 1.00000
  Sm4 Sm 1.00000 0.27376 0.99999 1.00000
  Sm5 Sm 0.82213 0.82213 0.64427 1.00000
  Sm6 Sm 0.63754 0.42039 0.27509 1.00000
  Sm7 Sm 0.36245 0.14529 0.72490 1.00000
  Sm8 Sm 0.00000 0.72624 0.00001 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19353 0.69352 0.38706 1.00000
  Sc2 Sc 0.80647 0.30648 0.61294 1.00000
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