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HEAS Data Platform · Materials Science Database

TmZnSi2Ni

Alexandria ALEX

Alex-ID: agm040606229 · Space group: I-4m2 (#119)

Basic Information

Formula
TmZnSi2Ni
Alex-ID
agm040606229
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
78.01
ų
Cell a
5.7784
Å
Cell b
5.7784
Å
Cell c
5.7784
Å
α angle
140.31
°
β angle
140.31
°
γ angle
57.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZnSi2Ni
Tm
1.00 · 20.0%
Zn
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.6216
eV/atom
Corrected total energy
-25.4878
eV
Raw total energy
-25.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

TmSi2Ni Zn

Computed at

2025-04-15 02:53:26

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: agm040606229).

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 agm040606229
data_agm040606229
_cell_length_a     5.77837
_cell_length_b     5.77837
_cell_length_c     5.77837
_cell_angle_alpha  140.31340
_cell_angle_beta   140.31340
_cell_angle_gamma  57.37775
_cell_volume       78.00854
_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 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61523 0.61523 0.00000 1.00000
  Si2 Si 0.38477 0.38477 0.00000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
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