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Tm2ZnNi3

Alexandria ALEX

Alex-ID: agm005683434 · Space group: R-3m (#166)

Basic Information

Formula
Tm2ZnNi3
Alex-ID
agm005683434
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.73
ų
Cell a
5.2015
Å
Cell b
5.2015
Å
Cell c
5.0348
Å
α angle
90.05
°
β angle
121.10
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnNi3
Tm
2.00 · 33.3%
Zn
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-30.2449
eV
Raw total energy
-30.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Tm3(ZnNi3)2 Tm2ZnNi2 TmNi2

Computed at

2023-08-23 09:50:37.965505

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: agm005683434).

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 agm005683434
data_agm005683434
_cell_length_a     5.20153
_cell_length_b     5.20153
_cell_length_c     5.03482
_cell_angle_alpha  90.04762
_cell_angle_beta   121.10055
_cell_angle_gamma  119.94767
_cell_volume       94.72511
_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 0.74846 0.37427 0.12273 1.00000
  Tm2 Tm 0.25154 0.62573 0.87727 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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