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Cs2Tl4Pt3

Alexandria ALEX

Alex-ID: agm005663787 · Space group: Ibam (#72)

Basic Information

Formula
Cs2Tl4Pt3
Alex-ID
agm005663787
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
577.03
ų
Cell a
7.1475
Å
Cell b
9.6714
Å
Cell c
9.6714
Å
α angle
83.57
°
β angle
68.31
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl4Pt3
Cs
4.00 · 22.2%
Tl
8.00 · 44.4%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-60.9005
eV
Raw total energy
-60.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
9.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_857_spg72

Decomposition

CsTlPt CsTl5Pt3

Computed at

2023-06-26 22:35:41.741542

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: agm005663787).

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 agm005663787
data_agm005663787
_cell_length_a     7.14753
_cell_length_b     9.67136
_cell_length_c     9.67136
_cell_angle_alpha  83.56639
_cell_angle_beta   68.31395
_cell_angle_gamma  68.31394
_cell_volume       577.02630
_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 0.79281 0.63312 0.36688 1.00000
  Cs2 Cs 0.70719 0.13312 0.86688 1.00000
  Cs3 Cs 0.29281 0.86688 0.13312 1.00000
  Cs4 Cs 0.20719 0.36688 0.63312 1.00000
  Tl1 Tl 0.34951 0.95002 0.72485 1.00000
  Tl2 Tl 0.84951 0.22485 0.45002 1.00000
  Tl3 Tl 0.52439 0.54998 0.77515 1.00000
  Tl4 Tl 0.65049 0.04998 0.27515 1.00000
  Tl5 Tl 0.15049 0.77515 0.54998 1.00000
  Tl6 Tl 0.47561 0.45002 0.22485 1.00000
  Tl7 Tl 0.02439 0.27515 0.04998 1.00000
  Tl8 Tl 0.97561 0.72485 0.95002 1.00000
  Pt1 Pt 0.25000 0.46392 0.03608 1.00000
  Pt2 Pt 0.25000 0.03608 0.46392 1.00000
  Pt3 Pt 0.75000 0.96392 0.53608 1.00000
  Pt4 Pt 0.75000 0.75000 0.75000 1.00000
  Pt5 Pt 0.75000 0.53608 0.96392 1.00000
  Pt6 Pt 0.25000 0.25000 0.25000 1.00000
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