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Tm7Ga6Si3Ni5

Alexandria ALEX

Alex-ID: agm017295242 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Tm7Ga6Si3Ni5
Alex-ID
agm017295242
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
379.91
ų
Cell a
10.6369
Å
Cell b
10.6369
Å
Cell c
3.8773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Ga6Si3Ni5
Tm
7.00 · 33.3%
Ga
6.00 · 28.6%
Si
3.00 · 14.3%
Ni
5.00 · 23.8%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.7166
eV/atom
Corrected total energy
-109.7131
eV
Raw total energy
-109.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6D7_1_spg174

Decomposition

Tm3Ga5Ni TmGaNi TmSiNi

Computed at

2025-03-07 12:53:47

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: agm017295242).

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 agm017295242
data_agm017295242
_cell_length_a     10.63687
_cell_length_b     10.63687
_cell_length_c     3.87729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.91490
_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 0.66667 0.33333 0.00000 1.00000
  Tm2 Tm 0.05067 0.41310 0.00000 1.00000
  Tm3 Tm 0.36243 0.94933 0.00000 1.00000
  Tm4 Tm 0.58690 0.63757 0.00000 1.00000
  Tm5 Tm 0.28246 0.26341 0.00000 1.00000
  Tm6 Tm 0.98095 0.71754 0.00000 1.00000
  Tm7 Tm 0.73659 0.01905 0.00000 1.00000
  Ga1 Ga 0.18189 0.67636 0.50000 1.00000
  Ga2 Ga 0.49447 0.81811 0.50000 1.00000
  Ga3 Ga 0.32364 0.50553 0.50000 1.00000
  Ga4 Ga 0.14838 0.98432 0.50000 1.00000
  Ga5 Ga 0.83594 0.85162 0.50000 1.00000
  Ga6 Ga 0.01568 0.16406 0.50000 1.00000
  Si1 Si 0.82337 0.25123 0.50000 1.00000
  Si2 Si 0.42787 0.17663 0.50000 1.00000
  Si3 Si 0.74877 0.57213 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50160 0.41920 0.50000 1.00000
  Ni4 Ni 0.91760 0.49840 0.50000 1.00000
  Ni5 Ni 0.58080 0.08240 0.50000 1.00000
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