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Tl2Cr2I7

Alexandria ALEX

Alex-ID: agm003326537 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cr2I7
Alex-ID
agm003326537
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.63
ų
Cell a
7.3524
Å
Cell b
9.1841
Å
Cell c
9.1841
Å
α angle
122.54
°
β angle
95.67
°
γ angle
95.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cr2I7
Tl
2.00 · 18.2%
Cr
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.3549
eV/atom
Corrected total energy
-38.7341
eV
Raw total energy
-38.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.0487
Total magnetisation
6.9978
μB

Additional Information

Prototype ID

A2B2C7_296_spg12

Decomposition

CrI3 Cr TlI

Computed at

2022-01-22 08:35:13.404190

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: agm003326537).

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 agm003326537
data_agm003326537
_cell_length_a     7.35243
_cell_length_b     9.18412
_cell_length_c     9.18412
_cell_angle_alpha  122.53919
_cell_angle_beta   95.67396
_cell_angle_gamma  95.67396
_cell_volume       511.63490
_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
  Tl1 Tl 0.50000 0.29628 0.70372 1.00000
  Tl2 Tl 0.50000 0.70372 0.29628 1.00000
  Cr1 Cr 0.87252 0.27896 0.27896 1.00000
  Cr2 Cr 0.12748 0.72104 0.72104 1.00000
  I1 I 0.21547 0.92038 0.59667 1.00000
  I2 I 0.78453 0.40333 0.07962 1.00000
  I3 I 0.78453 0.07962 0.40333 1.00000
  I4 I 0.21547 0.59667 0.92038 1.00000
  I5 I 0.00000 0.00000 0.00000 1.00000
  I6 I 0.76412 0.55963 0.55963 1.00000
  I7 I 0.23588 0.44037 0.44037 1.00000
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