Navigation

HEAS Data Platform · Materials Science Database

Tm3TeI7

Alexandria ALEX

Alex-ID: agm005961463 · Space group: Cm (#8)

Basic Information

Formula
Tm3TeI7
Alex-ID
agm005961463
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
494.99
ų
Cell a
8.6467
Å
Cell b
8.6494
Å
Cell c
8.7799
Å
α angle
75.91
°
β angle
60.50
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3TeI7
Tm
3.00 · 27.3%
Te
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.3622
eV/atom
Corrected total energy
-42.3911
eV
Raw total energy
-42.3911
eV

Electronic Structure

Indirect band gap
2.4719
eV
Direct band gap
2.4730
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Tm2Te3 TmI3

Computed at

2023-08-12 22:23:30.929139

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: agm005961463).

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 agm005961463
data_agm005961463
_cell_length_a     8.64672
_cell_length_b     8.64935
_cell_length_c     8.77989
_cell_angle_alpha  75.90682
_cell_angle_beta   60.50051
_cell_angle_gamma  60.01006
_cell_volume       494.98858
_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 0.06045 0.26635 0.61275 1.00000
  Tm2 Tm 0.58060 0.74622 0.61238 1.00000
  Tm3 Tm 0.06080 0.74622 0.61238 1.00000
  Te1 Te 0.78521 0.58715 0.84242 1.00000
  I1 I 0.35253 0.91920 0.37574 1.00000
  I2 I 0.28927 0.59468 0.82679 1.00000
  I3 I 0.85547 0.91165 0.37740 1.00000
  I4 I 0.28923 0.08345 0.82731 1.00000
  I5 I 0.80000 0.08345 0.82731 1.00000
  I6 I 0.34501 0.42209 0.37714 1.00000
  I7 I 0.85576 0.42209 0.37714 1.00000
Get direct link