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Th2MgZn2Ni5

Alexandria ALEX

Alex-ID: agm005140265 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2MgZn2Ni5
Alex-ID
agm005140265
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
335.57
ų
Cell a
3.5829
Å
Cell b
9.6778
Å
Cell c
9.6778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgZn2Ni5
Th
4.00 · 20.0%
Mg
2.00 · 10.0%
Zn
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-99.8281
eV
Raw total energy
-99.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

ThZnNi2 ThMgNi4 Mg2Zn3Ni ThZnNi

Computed at

2022-07-15 00:39:11.756880

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: agm005140265).

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 agm005140265
data_agm005140265
_cell_length_a     3.58288
_cell_length_b     9.67779
_cell_length_c     9.67779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.57153
_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 0.68156 0.18156 1.00000
  Th2 Th 0.00000 0.31844 0.81844 1.00000
  Th3 Th 0.00000 0.18156 0.31844 1.00000
  Th4 Th 0.00000 0.81844 0.68156 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.11431 0.61431 1.00000
  Zn2 Zn 0.00000 0.88569 0.38569 1.00000
  Zn3 Zn 0.00000 0.61431 0.88569 1.00000
  Zn4 Zn 0.00000 0.38569 0.11431 1.00000
  Ni1 Ni 0.50000 0.21699 0.05903 1.00000
  Ni2 Ni 0.50000 0.78301 0.94097 1.00000
  Ni3 Ni 0.50000 0.05903 0.78301 1.00000
  Ni4 Ni 0.50000 0.71699 0.44097 1.00000
  Ni5 Ni 0.50000 0.94097 0.21699 1.00000
  Ni6 Ni 0.50000 0.28301 0.55903 1.00000
  Ni7 Ni 0.50000 0.55903 0.71699 1.00000
  Ni8 Ni 0.50000 0.44097 0.28301 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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