Navigation

HEAS Data Platform · Materials Science Database

Tm3GeI3

Alexandria ALEX

Alex-ID: agm005915313 · Space group: R-3 (#148)

Basic Information

Formula
Tm3GeI3
Alex-ID
agm005915313
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
493.19
ų
Cell a
7.0932
Å
Cell b
7.0932
Å
Cell c
12.0369
Å
α angle
72.86
°
β angle
72.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3GeI3
Tm
6.00 · 42.9%
Ge
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.0655
eV/atom
Corrected total energy
-60.2819
eV
Raw total energy
-60.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

Tm4GeI6 Tm5Ge3 Tm

Computed at

2023-08-05 08:02:27.973075

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: agm005915313).

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 agm005915313
data_agm005915313
_cell_length_a     7.09319
_cell_length_b     7.09319
_cell_length_c     12.03693
_cell_angle_alpha  72.86385
_cell_angle_beta   72.86391
_cell_angle_gamma  60.00006
_cell_volume       493.19293
_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 0.95539 0.29103 0.13394 1.00000
  Tm2 Tm 0.61964 0.95539 0.13394 1.00000
  Tm3 Tm 0.29103 0.61964 0.13394 1.00000
  Tm4 Tm 0.70897 0.38036 0.86606 1.00000
  Tm5 Tm 0.38036 0.04461 0.86606 1.00000
  Tm6 Tm 0.04461 0.70897 0.86606 1.00000
  Ge1 Ge 0.66665 0.66665 0.00004 1.00000
  Ge2 Ge 0.33335 0.33335 0.99996 1.00000
  I1 I 0.22869 0.89624 0.31122 1.00000
  I2 I 0.56386 0.22868 0.31121 1.00000
  I3 I 0.89624 0.56386 0.31122 1.00000
  I4 I 0.10376 0.43614 0.68878 1.00000
  I5 I 0.43614 0.77132 0.68879 1.00000
  I6 I 0.77131 0.10376 0.68878 1.00000
Get direct link