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TmTeI

Alexandria ALEX

Alex-ID: agm003600577 · Space group: P2/m (#10)

Basic Information

Formula
TmTeI
Alex-ID
agm003600577
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.64
ų
Cell a
4.3139
Å
Cell b
7.4231
Å
Cell c
7.4316
Å
α angle
86.96
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTeI
Tm
2.00 · 33.3%
Te
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-1.3006
eV/atom
Corrected total energy
-26.1305
eV
Raw total energy
-26.1305
eV

Electronic Structure

Indirect band gap
0.9409
eV
Direct band gap
0.9420
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2014_spg10

Decomposition

Tm2Te3 TmI3

Computed at

2022-03-10 05:56:27.753495

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: agm003600577).

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 agm003600577
data_agm003600577
_cell_length_a     4.31386
_cell_length_b     7.42311
_cell_length_c     7.43157
_cell_angle_alpha  86.95935
_cell_angle_beta   89.99966
_cell_angle_gamma  89.99197
_cell_volume       237.64108
_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 0.82238 0.06223 0.85054 1.00000
  Tm2 Tm 0.32223 0.06240 0.35052 1.00000
  Te1 Te 0.32235 0.28978 0.66527 1.00000
  Te2 Te 0.32245 0.83474 0.03597 1.00000
  I1 I 0.82222 0.31184 0.17608 1.00000
  I2 I 0.82235 0.81292 0.52493 1.00000
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