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ThAlTl2Se5

Alexandria ALEX

Alex-ID: agm005157017 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
ThAlTl2Se5
Alex-ID
agm005157017
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
541.26
ų
Cell a
4.1340
Å
Cell b
9.8145
Å
Cell c
13.6464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlTl2Se5
Th
2.00 · 11.1%
Al
2.00 · 11.1%
Tl
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.9045
eV/atom
Corrected total energy
-82.9877
eV
Raw total energy
-82.9877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

ThSe3 AlTlSe2 ThTl2Se3

Computed at

2023-01-06 14:31:04.088409

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: agm005157017).

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 agm005157017
data_agm005157017
_cell_length_a     4.13401
_cell_length_b     9.81451
_cell_length_c     13.64639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.15793
_cell_volume       541.25983
_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
  Th1 Th 0.79561 0.59122 0.53683 1.00000
  Th2 Th 0.20439 0.40878 0.03683 1.00000
  Al1 Al 0.56323 0.12646 0.92087 1.00000
  Al2 Al 0.43677 0.87354 0.42087 1.00000
  Tl1 Tl 0.89110 0.78219 0.84056 1.00000
  Tl2 Tl 0.11079 0.22158 0.66620 1.00000
  Tl3 Tl 0.10890 0.21781 0.34056 1.00000
  Tl4 Tl 0.88921 0.77842 0.16620 1.00000
  Se1 Se 0.35284 0.70567 0.00225 1.00000
  Se2 Se 0.68661 0.37322 0.88322 1.00000
  Se3 Se 0.49951 0.99903 0.77231 1.00000
  Se4 Se 0.29555 0.59110 0.68015 1.00000
  Se5 Se 0.95495 0.90990 0.52158 1.00000
  Se6 Se 0.64716 0.29433 0.50225 1.00000
  Se7 Se 0.31339 0.62678 0.38322 1.00000
  Se8 Se 0.50049 0.00097 0.27231 1.00000
  Se9 Se 0.70445 0.40890 0.18015 1.00000
  Se10 Se 0.04505 0.09010 0.02158 1.00000
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