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Th2Zn2InNi5

Alexandria ALEX

Alex-ID: agm005140334 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2Zn2InNi5
Alex-ID
agm005140334
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
337.20
ų
Cell a
3.5678
Å
Cell b
9.7217
Å
Cell c
9.7217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn2InNi5
Th
4.00 · 20.0%
Zn
4.00 · 20.0%
In
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-0.2163
eV/atom
Corrected total energy
-102.5068
eV
Raw total energy
-102.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
14.7046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

ThZn3Ni2 ThZnNi4 ThInNi Th(InNi)2

Computed at

2022-07-15 02:31:13.532588

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: agm005140334).

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 agm005140334
data_agm005140334
_cell_length_a     3.56776
_cell_length_b     9.72173
_cell_length_c     9.72173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.19626
_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 0.00000 0.68100 0.18100 1.00000
  Th2 Th 0.00000 0.31900 0.81900 1.00000
  Th3 Th 0.00000 0.18100 0.31900 1.00000
  Th4 Th 0.00000 0.81900 0.68100 1.00000
  Zn1 Zn 0.00000 0.11466 0.61466 1.00000
  Zn2 Zn 0.00000 0.88534 0.38534 1.00000
  Zn3 Zn 0.00000 0.61466 0.88534 1.00000
  Zn4 Zn 0.00000 0.38534 0.11466 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.21571 0.05809 1.00000
  Ni2 Ni 0.50000 0.78429 0.94191 1.00000
  Ni3 Ni 0.50000 0.05809 0.78429 1.00000
  Ni4 Ni 0.50000 0.71571 0.44191 1.00000
  Ni5 Ni 0.50000 0.94191 0.21571 1.00000
  Ni6 Ni 0.50000 0.28429 0.55809 1.00000
  Ni7 Ni 0.50000 0.55809 0.71571 1.00000
  Ni8 Ni 0.50000 0.44191 0.28429 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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