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Th3Sc3TcSn2

Alexandria ALEX

Alex-ID: agm034019171 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th3Sc3TcSn2
Alex-ID
agm034019171
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
240.29
ų
Cell a
7.9896
Å
Cell b
7.9896
Å
Cell c
4.3467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Sc3TcSn2
Th
3.00 · 33.3%
Sc
3.00 · 33.3%
Tc
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.4041
eV/atom
Corrected total energy
-63.2702
eV
Raw total energy
-63.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Th6TcSn2 Th7Tc3 Sc5Sn3 Th

Computed at

2024-12-04 10:44:00

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: agm034019171).

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 agm034019171
data_agm034019171
_cell_length_a     7.98960
_cell_length_b     7.98960
_cell_length_c     4.34674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.29469
_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 0.60462 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.60462 0.50000 1.00000
  Th3 Th 0.39538 0.39538 0.50000 1.00000
  Sc1 Sc 0.77431 0.77431 0.00000 1.00000
  Sc2 Sc 0.00000 0.22569 0.00000 1.00000
  Sc3 Sc 0.22569 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
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