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Th2Zn5

Alexandria ALEX

Alex-ID: agm007806051 · Space group: Ibam (#72)

Basic Information

Formula
Th2Zn5
Alex-ID
agm007806051
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
294.02
ų
Cell a
8.0990
Å
Cell b
8.0990
Å
Cell c
8.0990
Å
α angle
133.41
°
β angle
128.88
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn5
Th
4.00 · 28.6%
Zn
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.1858
eV/atom
Corrected total energy
-45.0726
eV
Raw total energy
-45.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.3655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

ThZn3 ThZn2

Computed at

2024-05-10 22:46:59.275075

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: agm007806051).

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 agm007806051
data_agm007806051
_cell_length_a     8.09897
_cell_length_b     8.09897
_cell_length_c     8.09897
_cell_angle_alpha  133.40573
_cell_angle_beta   128.87736
_cell_angle_gamma  71.65031
_cell_volume       294.01549
_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 0.70944 0.39284 0.31661 1.00000
  Th2 Th 0.29056 0.60716 0.68339 1.00000
  Th3 Th 0.07623 0.89284 0.18339 1.00000
  Th4 Th 0.92377 0.10716 0.81661 1.00000
  Zn1 Zn 0.38960 0.12734 0.26226 1.00000
  Zn2 Zn 0.61040 0.87266 0.73774 1.00000
  Zn3 Zn 0.86508 0.62734 0.23774 1.00000
  Zn4 Zn 0.13492 0.37266 0.76226 1.00000
  Zn5 Zn 0.72232 0.47232 0.75000 1.00000
  Zn6 Zn 0.27768 0.02768 0.75000 1.00000
  Zn7 Zn 0.27768 0.52768 0.25000 1.00000
  Zn8 Zn 0.72232 0.97232 0.25000 1.00000
  Zn9 Zn 0.50000 0.75000 0.25000 1.00000
  Zn10 Zn 0.50000 0.25000 0.75000 1.00000
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