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Th2Zr2Ti3

Alexandria ALEX

Alex-ID: agm009397644 · Space group: C2/m (#12)

Basic Information

Formula
Th2Zr2Ti3
Alex-ID
agm009397644
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.45
ų
Cell a
5.7907
Å
Cell b
5.7907
Å
Cell c
7.9606
Å
α angle
83.82
°
β angle
83.82
°
γ angle
36.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zr2Ti3
Th
2.00 · 28.6%
Zr
2.00 · 28.6%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-54.5721
eV
Raw total energy
-54.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
11.2603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Th Zr Ti

Computed at

2024-07-14 01:57:21.719107

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: agm009397644).

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 agm009397644
data_agm009397644
_cell_length_a     5.79070
_cell_length_b     5.79070
_cell_length_c     7.96065
_cell_angle_alpha  83.81932
_cell_angle_beta   83.81932
_cell_angle_gamma  36.41859
_cell_volume       157.45480
_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 0.57968 0.57968 0.76867 1.00000
  Th2 Th 0.42032 0.42032 0.23133 1.00000
  Zr1 Zr 0.85479 0.85479 0.90815 1.00000
  Zr2 Zr 0.14521 0.14521 0.09185 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.70472 0.70472 0.38129 1.00000
  Ti3 Ti 0.29528 0.29528 0.61871 1.00000
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