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Ac6TlPt2I3

Alexandria ALEX

Alex-ID: agm004598263 · Space group: C2/m (#12)

Basic Information

Formula
Ac6TlPt2I3
Alex-ID
agm004598263
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
467.49
ų
Cell a
4.4995
Å
Cell b
10.1718
Å
Cell c
11.0011
Å
α angle
108.06
°
β angle
101.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TlPt2I3
Ac
6.00 · 50.0%
Tl
1.00 · 8.3%
Pt
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-1.0036
eV/atom
Corrected total energy
-55.8864
eV
Raw total energy
-55.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
7.2824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac5Tl3 Ac5Tl4 Ac3TlI3 Ac2PtI

Computed at

2022-06-27 12:39:30.960562

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: agm004598263).

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 agm004598263
data_agm004598263
_cell_length_a     4.49953
_cell_length_b     10.17181
_cell_length_c     11.00106
_cell_angle_alpha  108.06115
_cell_angle_beta   101.80049
_cell_angle_gamma  90.00000
_cell_volume       467.48584
_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
  Ac1 Ac 0.33782 0.86610 0.67564 1.00000
  Ac2 Ac 0.68129 0.55042 0.36258 1.00000
  Ac3 Ac 0.66218 0.13390 0.32436 1.00000
  Ac4 Ac 0.02155 0.24942 0.04310 1.00000
  Ac5 Ac 0.97845 0.75058 0.95690 1.00000
  Ac6 Ac 0.31871 0.44958 0.63742 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82988 0.65858 0.65977 1.00000
  Pt2 Pt 0.17012 0.34142 0.34023 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.84045 0.16466 0.68089 1.00000
  I3 I 0.15955 0.83534 0.31911 1.00000
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