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TlGaPdPtSe

Alexandria ALEX

Alex-ID: agm002066735 · Space group: Pm (#6)

Basic Information

Formula
TlGaPdPtSe
Alex-ID
agm002066735
Elements
5
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
106.32
ų
Cell a
5.1371
Å
Cell b
4.1168
Å
Cell c
5.3210
Å
α angle
90.00
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaPdPtSe
Tl
1.00 · 20.0%
Ga
1.00 · 20.0%
Pd
1.00 · 20.0%
Pt
1.00 · 20.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3041
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-21.2780
eV
Raw total energy
-21.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0847
eV
DOS at Fermi level
1.9531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_723_spg6

Decomposition

TlGaSe2 Ga2Pd3Pt GaPdPt Tl2Se TlPt2Se3

Computed at

2021-11-08 20:02:03.428731

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: agm002066735).

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 agm002066735
data_agm002066735
_cell_length_a     5.13709
_cell_length_b     4.11676
_cell_length_c     5.32102
_cell_angle_alpha  90.00000
_cell_angle_beta   109.12471
_cell_angle_gamma  90.00000
_cell_volume       106.31894
_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 0.70289 0.50000 0.80922 1.00000
  Ga1 Ga 0.99997 0.50000 0.39090 1.00000
  Pd1 Pd 0.47231 0.50000 0.23495 1.00000
  Pt1 Pt 0.29649 0.00000 0.51690 1.00000
  Se1 Se 0.21888 0.00000 0.96275 1.00000
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