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Tm(Zn2Ni3)2

Alexandria ALEX

Alex-ID: agm003662065 · Space group: I-42m (#121)

Basic Information

Formula
Tm(Zn2Ni3)2
Alex-ID
agm003662065
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
164.14
ų
Cell a
6.2554
Å
Cell b
6.2554
Å
Cell c
6.2554
Å
α angle
84.67
°
β angle
123.12
°
γ angle
123.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Zn2Ni3)2
Tm
1.00 · 9.1%
Zn
4.00 · 36.4%
Ni
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2846
eV/atom
Formation energy
-0.0475
eV/atom
Corrected total energy
-44.8099
eV
Raw total energy
-44.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2448
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TmZn3Ni2 TmZnNi4 ZnNi

Computed at

2022-04-08 12:36:54.336555

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: agm003662065).

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 agm003662065
data_agm003662065
_cell_length_a     6.25545
_cell_length_b     6.25545
_cell_length_c     6.25545
_cell_angle_alpha  84.66946
_cell_angle_beta   123.12385
_cell_angle_gamma  123.12385
_cell_volume       164.13654
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.09579 0.50878 1.00000
  Zn2 Zn 0.58701 0.49122 0.49122 1.00000
  Zn3 Zn 0.00000 0.50878 0.09579 1.00000
  Zn4 Zn 0.41299 0.90421 0.90421 1.00000
  Ni1 Ni 0.00000 0.73898 0.41587 1.00000
  Ni2 Ni 0.00000 0.41587 0.73898 1.00000
  Ni3 Ni 0.67689 0.26102 0.26102 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.32311 0.58413 0.58413 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
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