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TlGeAsPt

Alexandria ALEX

Alex-ID: agm002067494 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TlGeAsPt
Alex-ID
agm002067494
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
222.80
ų
Cell a
4.8425
Å
Cell b
4.0545
Å
Cell c
11.3549
Å
α angle
90.00
°
β angle
92.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGeAsPt
Tl
2.00 · 25.0%
Ge
2.00 · 25.0%
As
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-35.9854
eV
Raw total energy
-35.9854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
2.3747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_578_spg38

Decomposition

Ge3As3Pt2 Ge3Pt2 Tl As2Pt

Computed at

2021-11-08 20:45:49.359459

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: agm002067494).

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 agm002067494
data_agm002067494
_cell_length_a     4.84255
_cell_length_b     4.05447
_cell_length_c     11.35493
_cell_angle_alpha  90.00000
_cell_angle_beta   92.07077
_cell_angle_gamma  90.00000
_cell_volume       222.79660
_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 0.67078 0.00000 0.75205 1.00000
  Tl2 Tl 0.67078 0.50000 0.25205 1.00000
  Ge1 Ge 0.57942 0.00000 0.50184 1.00000
  Ge2 Ge 0.57942 0.50000 0.00184 1.00000
  As1 As 0.02201 0.00000 0.39801 1.00000
  As2 As 0.02201 0.50000 0.89801 1.00000
  Pt1 Pt 0.31341 0.00000 0.94498 1.00000
  Pt2 Pt 0.31341 0.50000 0.44498 1.00000
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