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Th2U2Ti5

Alexandria ALEX

Alex-ID: agm009809804 · Space group: C2/m (#12)

Basic Information

Formula
Th2U2Ti5
Alex-ID
agm009809804
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.86
ų
Cell a
7.0476
Å
Cell b
7.0476
Å
Cell c
9.1426
Å
α angle
77.23
°
β angle
77.23
°
γ angle
25.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2U2Ti5
Th
2.00 · 22.2%
U
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
0.2284
eV/atom
Corrected total energy
-74.8405
eV
Raw total energy
-74.8405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
16.1423
Total magnetisation
0.1744
μB

Additional Information

Prototype ID

A2B2C5_119_spg12

Decomposition

U2Ti Th Ti

Computed at

2024-06-28 02:26:06.211245

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: agm009809804).

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 agm009809804
data_agm009809804
_cell_length_a     7.04764
_cell_length_b     7.04764
_cell_length_c     9.14261
_cell_angle_alpha  77.23342
_cell_angle_beta   77.23342
_cell_angle_gamma  25.70844
_cell_volume       191.86079
_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 0.33236 0.33236 0.21430 1.00000
  Th2 Th 0.66764 0.66764 0.78570 1.00000
  U1 U 0.00269 0.00269 0.35937 1.00000
  U2 U 0.99731 0.99731 0.64063 1.00000
  Ti1 Ti 0.35160 0.35160 0.88138 1.00000
  Ti2 Ti 0.64840 0.64840 0.11862 1.00000
  Ti3 Ti 0.67168 0.67168 0.43825 1.00000
  Ti4 Ti 0.32832 0.32832 0.56175 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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