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Tm(Ga3Ni)2

Alexandria ALEX

Alex-ID: agm097675702 · Space group: Pm (#6)

Basic Information

Formula
Tm(Ga3Ni)2
Alex-ID
agm097675702
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
160.79
ų
Cell a
4.1264
Å
Cell b
5.8749
Å
Cell c
6.6754
Å
α angle
83.51
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Ga3Ni)2
Tm
1.00 · 11.1%
Ga
6.00 · 66.7%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.3003
eV/atom
Corrected total energy
-36.9180
eV
Raw total energy
-36.9180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5765_spg8

Decomposition

Tm4(Ga8Ni3)3 Tm4Ga12Ni TmGa7Ni2

Computed at

2025-04-07 03:20:37

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: agm097675702).

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 agm097675702
data_agm097675702
_cell_length_a     4.12645
_cell_length_b     5.87489
_cell_length_c     6.67537
_cell_angle_alpha  83.50671
_cell_angle_beta   90.00684
_cell_angle_gamma  89.98966
_cell_volume       160.78909
_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 0.83346 0.78406 0.13925 1.00000
  Ga1 Ga 0.83388 0.30146 0.89863 1.00000
  Ga2 Ga 0.33354 0.48659 0.36304 1.00000
  Ga3 Ga 0.83272 0.07507 0.57025 1.00000
  Ga4 Ga 0.83325 0.61082 0.60032 1.00000
  Ga5 Ga 0.33367 0.14193 0.14755 1.00000
  Ga6 Ga 0.33314 0.92139 0.81459 1.00000
  Ni1 Ni 0.83369 0.31291 0.25661 1.00000
  Ni2 Ni 0.33265 0.86577 0.45975 1.00000
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