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Y3ThZr5

Alexandria ALEX

Alex-ID: agm072365636 · Space group: Cm (#8)

Basic Information

Formula
Y3ThZr5
Alex-ID
agm072365636
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
241.76
ų
Cell a
8.2864
Å
Cell b
8.2864
Å
Cell c
6.1941
Å
α angle
70.49
°
β angle
70.49
°
γ angle
37.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ThZr5
Y
3.00 · 33.3%
Th
1.00 · 11.1%
Zr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
0.1174
eV/atom
Corrected total energy
-68.4954
eV
Raw total energy
-68.4954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1376_spg2

Decomposition

Y Y2Th Zr

Computed at

2024-09-24 23:54:13.698216

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: agm072365636).

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 agm072365636
data_agm072365636
_cell_length_a     8.28645
_cell_length_b     8.28645
_cell_length_c     6.19414
_cell_angle_alpha  70.49288
_cell_angle_beta   70.49288
_cell_angle_gamma  37.40231
_cell_volume       241.75761
_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 0.99905 0.99905 0.78893 1.00000
  Y2 Y 0.35730 0.35730 0.05989 1.00000
  Y3 Y 0.85720 0.85720 0.38642 1.00000
  Th1 Th 0.11420 0.11420 0.22507 1.00000
  Zr1 Zr 0.44799 0.44799 0.48507 1.00000
  Zr2 Zr 0.22512 0.22512 0.67314 1.00000
  Zr3 Zr 0.63890 0.63890 0.47126 1.00000
  Zr4 Zr 0.77069 0.77069 0.94395 1.00000
  Zr5 Zr 0.58943 0.58943 0.96583 1.00000
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