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TlSn2GeAs4

Alexandria ALEX

Alex-ID: agm004871963 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
TlSn2GeAs4
Alex-ID
agm004871963
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
205.54
ų
Cell a
6.9075
Å
Cell b
6.9075
Å
Cell c
6.1123
Å
α angle
114.15
°
β angle
114.15
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSn2GeAs4
Tl
1.00 · 12.5%
Sn
2.00 · 25.0%
Ge
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-33.2973
eV
Raw total energy
-33.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Tl(SnAs)2 GeAs2

Computed at

2022-07-14 08:49:11.109477

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: agm004871963).

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 agm004871963
data_agm004871963
_cell_length_a     6.90751
_cell_length_b     6.90751
_cell_length_c     6.11227
_cell_angle_alpha  114.14806
_cell_angle_beta   114.14806
_cell_angle_gamma  106.02183
_cell_volume       205.54194
_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 0.04704 0.04704 0.09408 1.00000
  Sn1 Sn 0.78827 0.28827 0.57655 1.00000
  Sn2 Sn 0.28827 0.78827 0.57655 1.00000
  Ge1 Ge 0.51695 0.51695 0.03391 1.00000
  As1 As 0.56704 0.56704 0.67970 1.00000
  As2 As 0.36653 0.81353 0.18005 1.00000
  As3 As 0.81353 0.36653 0.18005 1.00000
  As4 As 0.11265 0.11265 0.67970 1.00000
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