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Y2Th5

Alexandria ALEX

Alex-ID: agm007809771 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Th5
Alex-ID
agm007809771
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.81
ų
Cell a
17.8675
Å
Cell b
17.8675
Å
Cell c
17.8675
Å
α angle
168.52
°
β angle
168.52
°
γ angle
16.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th5
Y
2.00 · 28.6%
Th
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-49.9336
eV
Raw total energy
-49.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.3729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Y2Th3 Th

Computed at

2025-06-03 06:40:55

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: agm007809771).

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 agm007809771
data_agm007809771
_cell_length_a     17.86747
_cell_length_b     17.86747
_cell_length_c     17.86747
_cell_angle_alpha  168.52323
_cell_angle_beta   168.52323
_cell_angle_gamma  16.25797
_cell_volume       225.81083
_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
  Y1 Y 0.28739 0.28739 0.00000 1.00000
  Y2 Y 0.71261 0.71261 0.00000 1.00000
  Th1 Th 0.14189 0.14189 0.00000 1.00000
  Th2 Th 0.57091 0.57091 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.42909 0.42909 0.00000 1.00000
  Th5 Th 0.85811 0.85811 0.00000 1.00000
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