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Sm7MnI12

Alexandria ALEX

Alex-ID: agm005779496 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7MnI12
Alex-ID
agm005779496
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
814.55
ų
Cell a
11.0831
Å
Cell b
9.9253
Å
Cell c
9.9253
Å
α angle
106.99
°
β angle
111.85
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7MnI12
Sm
7.00 · 35.0%
Mn
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.1595
eV/atom
Corrected total energy
-84.0254
eV
Raw total energy
-84.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
6.9653
Total magnetisation
2.1671
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Sm2Mn2I Sm SmI2

Computed at

2023-07-16 02:18:11.835423

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: agm005779496).

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 agm005779496
data_agm005779496
_cell_length_a     11.08312
_cell_length_b     9.92534
_cell_length_c     9.92534
_cell_angle_alpha  106.98866
_cell_angle_beta   111.85237
_cell_angle_gamma  111.85237
_cell_volume       814.54728
_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 0.09382 0.80085 0.07097 1.00000
  Sm2 Sm 0.97715 0.07097 0.27012 1.00000
  Sm3 Sm 0.70702 0.72988 0.80085 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.29298 0.27012 0.19915 1.00000
  Sm6 Sm 0.02285 0.92903 0.72988 1.00000
  Sm7 Sm 0.90618 0.19915 0.92903 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22602 0.54326 0.15246 1.00000
  I2 I 0.92645 0.15246 0.60920 1.00000
  I3 I 0.61534 0.77461 0.07816 1.00000
  I4 I 0.46282 0.07816 0.30355 1.00000
  I5 I 0.31724 0.39080 0.54326 1.00000
  I6 I 0.15927 0.69645 0.77461 1.00000
  I7 I 0.84073 0.30355 0.22539 1.00000
  I8 I 0.68276 0.60920 0.45674 1.00000
  I9 I 0.53718 0.92184 0.69645 1.00000
  I10 I 0.38466 0.22539 0.92184 1.00000
  I11 I 0.07355 0.84754 0.39080 1.00000
  I12 I 0.77398 0.45674 0.84754 1.00000
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