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Th(UTc)3

Alexandria ALEX

Alex-ID: agm005404269 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Th(UTc)3
Alex-ID
agm005404269
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
366.32
ų
Cell a
7.1552
Å
Cell b
7.1552
Å
Cell c
7.1552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(UTc)3
U
6.00 · 42.9%
Tc
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
1.0105
eV/atom
Formation energy
0.8259
eV/atom
Corrected total energy
-133.2072
eV
Raw total energy
-133.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.1074
Total magnetisation
10.5034
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Th2UTc3 Th3U2Tc7 U2Tc

Computed at

2022-10-06 19:43:08

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: agm005404269).

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 agm005404269
data_agm005404269
_cell_length_a     7.15519
_cell_length_b     7.15519
_cell_length_c     7.15519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.32187
_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
  U1 U 0.00000 0.25000 0.50000 1.00000
  U2 U 0.00000 0.75000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.75000 1.00000
  U4 U 0.75000 0.50000 0.00000 1.00000
  U5 U 0.50000 0.00000 0.25000 1.00000
  U6 U 0.25000 0.50000 0.00000 1.00000
  Tc1 Tc 0.25000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.25000 1.00000
  Tc3 Tc 0.50000 0.75000 0.00000 1.00000
  Tc4 Tc 0.75000 0.00000 0.50000 1.00000
  Tc5 Tc 0.00000 0.50000 0.75000 1.00000
  Tc6 Tc 0.50000 0.25000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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