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Cs2TlGeI5

Alexandria ALEX

Alex-ID: agm005149588 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2TlGeI5
Alex-ID
agm005149588
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
903.69
ų
Cell a
4.7726
Å
Cell b
10.9762
Å
Cell c
17.6736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlGeI5
Cs
4.00 · 22.2%
Tl
2.00 · 11.1%
Ge
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.9013
eV/atom
Corrected total energy
-49.1169
eV
Raw total energy
-49.1169
eV

Electronic Structure

Indirect band gap
1.8758
eV
Direct band gap
1.9344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

TlI CsGeI3 CsI

Computed at

2023-01-07 21:40:54.066167

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: agm005149588).

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 agm005149588
data_agm005149588
_cell_length_a     4.77262
_cell_length_b     10.97623
_cell_length_c     17.67362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.55678
_cell_volume       903.69302
_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
  Cs1 Cs 0.85635 0.71270 0.79696 1.00000
  Cs2 Cs 0.08427 0.16855 0.64779 1.00000
  Cs3 Cs 0.14365 0.28730 0.29696 1.00000
  Cs4 Cs 0.91573 0.83145 0.14779 1.00000
  Tl1 Tl 0.53893 0.07787 0.95368 1.00000
  Tl2 Tl 0.46107 0.92213 0.45368 1.00000
  Ge1 Ge 0.77614 0.55228 0.52929 1.00000
  Ge2 Ge 0.22386 0.44772 0.02929 1.00000
  I1 I 0.36189 0.72378 0.98455 1.00000
  I2 I 0.69922 0.39844 0.91974 1.00000
  I3 I 0.49551 0.99102 0.77143 1.00000
  I4 I 0.25995 0.51989 0.64491 1.00000
  I5 I 0.91101 0.82201 0.57562 1.00000
  I6 I 0.63811 0.27622 0.48455 1.00000
  I7 I 0.30078 0.60156 0.41974 1.00000
  I8 I 0.50449 0.00898 0.27143 1.00000
  I9 I 0.74005 0.48011 0.14491 1.00000
  I10 I 0.08899 0.17799 0.07562 1.00000
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