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HEAS Data Platform · Materials Science Database

Tm(ZnNi)2

Alexandria ALEX

Alex-ID: agm077940949 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm(ZnNi)2
Alex-ID
agm077940949
Elements
3
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
79.37
ų
Cell a
3.8602
Å
Cell b
3.8602
Å
Cell c
5.3266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ZnNi)2
Tm
1.00 · 20.0%
Zn
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3838
eV/atom
Corrected total energy
-20.5148
eV
Raw total energy
-20.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_460_spg71

Decomposition

Tm6Zn4Ni13 TmZn3Ni2 Tm2Zn3Ni2

Computed at

2025-04-16 03:02:54

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: agm077940949).

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 agm077940949
data_agm077940949
_cell_length_a     3.86018
_cell_length_b     3.86018
_cell_length_c     5.32662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.37188
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.21799 1.00000
  Ni2 Ni 0.00000 0.00000 0.78201 1.00000
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