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Tm7CoI12

Alexandria ALEX

Alex-ID: agm005779620 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tm7CoI12
Alex-ID
agm005779620
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
753.59
ų
Cell a
9.6589
Å
Cell b
9.6589
Å
Cell c
9.6589
Å
α angle
106.85
°
β angle
106.85
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7CoI12
Tm
7.00 · 35.0%
Co
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1699
eV/atom
Corrected total energy
-80.4243
eV
Raw total energy
-80.4243
eV

Electronic Structure

Indirect band gap
0.5373
eV
Direct band gap
0.5804
eV
DOS at Fermi level
-0.6909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Tm7CoI12

Computed at

2023-07-15 17:23:21.442673

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: agm005779620).

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 agm005779620
data_agm005779620
_cell_length_a     9.65887
_cell_length_b     9.65887
_cell_length_c     9.65887
_cell_angle_alpha  106.84581
_cell_angle_beta   106.84580
_cell_angle_gamma  106.84580
_cell_volume       753.58996
_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 0.97917 0.71594 0.90906 1.00000
  Tm2 Tm 0.28406 0.09094 0.02083 1.00000
  Tm3 Tm 0.09094 0.02083 0.28406 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.90906 0.97917 0.71594 1.00000
  Tm6 Tm 0.71594 0.90906 0.97917 1.00000
  Tm7 Tm 0.02083 0.28406 0.09094 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92966 0.32424 0.77702 1.00000
  I2 I 0.67576 0.22298 0.07034 1.00000
  I3 I 0.46343 0.16199 0.38671 1.00000
  I4 I 0.83801 0.61329 0.53657 1.00000
  I5 I 0.22298 0.07034 0.67576 1.00000
  I6 I 0.61329 0.53657 0.83801 1.00000
  I7 I 0.38671 0.46343 0.16199 1.00000
  I8 I 0.77702 0.92966 0.32424 1.00000
  I9 I 0.16199 0.38671 0.46343 1.00000
  I10 I 0.53657 0.83801 0.61329 1.00000
  I11 I 0.32424 0.77702 0.92966 1.00000
  I12 I 0.07034 0.67576 0.22298 1.00000
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