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Th2TlZnTc

Alexandria ALEX

Alex-ID: agm005002467 · Space group: P2_1/m (#11)

Basic Information

Formula
Th2TlZnTc
Alex-ID
agm005002467
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.52
ų
Cell a
4.0561
Å
Cell b
8.1507
Å
Cell c
8.2208
Å
α angle
109.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TlZnTc
Th
4.00 · 40.0%
Tl
2.00 · 20.0%
Zn
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1571
eV/atom
Corrected total energy
-59.2818
eV
Raw total energy
-59.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
7.3772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Th2TlZn2 Th5TlTc2 Th2ZnTc3 ThTl3

Computed at

2022-07-05 07:29:41.432665

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: agm005002467).

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 agm005002467
data_agm005002467
_cell_length_a     4.05614
_cell_length_b     8.15070
_cell_length_c     8.22077
_cell_angle_alpha  109.92179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.51796
_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 0.75000 0.89598 0.66055 1.00000
  Th2 Th 0.75000 0.71876 0.01130 1.00000
  Th3 Th 0.25000 0.10402 0.33945 1.00000
  Th4 Th 0.25000 0.28124 0.98870 1.00000
  Tl1 Tl 0.25000 0.67994 0.32243 1.00000
  Tl2 Tl 0.75000 0.32006 0.67757 1.00000
  Zn1 Zn 0.25000 0.56337 0.64115 1.00000
  Zn2 Zn 0.75000 0.43663 0.35885 1.00000
  Tc1 Tc 0.25000 0.86975 0.88856 1.00000
  Tc2 Tc 0.75000 0.13025 0.11144 1.00000
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