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Tm7SiI12

Alexandria ALEX

Alex-ID: agm005804980 · Space group: R-3 (#148)

Basic Information

Formula
Tm7SiI12
Alex-ID
agm005804980
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
719.05
ų
Cell a
9.6067
Å
Cell b
9.6067
Å
Cell c
9.6067
Å
α angle
107.92
°
β angle
107.92
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7SiI12
Tm
7.00 · 35.0%
Si
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.1798
eV/atom
Corrected total energy
-78.9217
eV
Raw total energy
-78.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2564
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Tm4SiI6 Tm TmI3

Computed at

2023-07-16 08:44:41.568847

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: agm005804980).

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 agm005804980
data_agm005804980
_cell_length_a     9.60666
_cell_length_b     9.60666
_cell_length_c     9.60666
_cell_angle_alpha  107.91843
_cell_angle_beta   107.91843
_cell_angle_gamma  107.91843
_cell_volume       719.05062
_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
  Tm1 Tm 0.96949 0.69495 0.89963 1.00000
  Tm2 Tm 0.30505 0.10037 0.03051 1.00000
  Tm3 Tm 0.10037 0.03051 0.30505 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.89963 0.96949 0.69495 1.00000
  Tm6 Tm 0.69495 0.89963 0.96949 1.00000
  Tm7 Tm 0.03051 0.30505 0.10037 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92264 0.31481 0.77267 1.00000
  I2 I 0.68519 0.22733 0.07736 1.00000
  I3 I 0.46588 0.15516 0.38693 1.00000
  I4 I 0.84484 0.61307 0.53412 1.00000
  I5 I 0.22733 0.07736 0.68519 1.00000
  I6 I 0.61307 0.53412 0.84484 1.00000
  I7 I 0.38693 0.46588 0.15516 1.00000
  I8 I 0.77267 0.92264 0.31481 1.00000
  I9 I 0.15516 0.38693 0.46588 1.00000
  I10 I 0.53412 0.84484 0.61307 1.00000
  I11 I 0.31481 0.77267 0.92264 1.00000
  I12 I 0.07736 0.68519 0.22733 1.00000
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