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TeIBr2

Alexandria ALEX

Alex-ID: agm003630643 · Space group: Pnna (#52)

Basic Information

Formula
TeIBr2
Alex-ID
agm003630643
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
670.31
ų
Cell a
6.4518
Å
Cell b
8.2639
Å
Cell c
12.5723
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeIBr2
Te
4.00 · 25.0%
I
4.00 · 25.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-35.0909
eV
Raw total energy
-35.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.8603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1347_spg52

Decomposition

TeI TeI4 TeBr4

Computed at

2022-04-14 05:08:15.238129

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: agm003630643).

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 agm003630643
data_agm003630643
_cell_length_a     6.45176
_cell_length_b     8.26389
_cell_length_c     12.57226
_cell_angle_alpha  89.98636
_cell_angle_beta   89.99884
_cell_angle_gamma  89.99867
_cell_volume       670.31102
_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
  Te1 Te 0.00008 0.24997 0.57924 1.00000
  Te2 Te 0.99992 0.75003 0.42076 1.00000
  Te3 Te 0.50009 0.24999 0.92075 1.00000
  Te4 Te 0.49991 0.75001 0.07925 1.00000
  I1 I 0.24966 0.56989 0.24993 1.00000
  I2 I 0.75034 0.43011 0.75007 1.00000
  I3 I 0.74964 0.93014 0.25009 1.00000
  I4 I 0.25036 0.06986 0.74991 1.00000
  Br1 Br 0.73622 0.88579 0.93533 1.00000
  Br2 Br 0.26378 0.11421 0.06467 1.00000
  Br3 Br 0.23621 0.61423 0.56468 1.00000
  Br4 Br 0.76379 0.38577 0.43532 1.00000
  Br5 Br 0.73609 0.38575 0.06481 1.00000
  Br6 Br 0.26391 0.61425 0.93519 1.00000
  Br7 Br 0.23608 0.11420 0.43518 1.00000
  Br8 Br 0.76392 0.88580 0.56482 1.00000
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