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Tm2GaNi3

Alexandria ALEX

Alex-ID: agm017757850 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tm2GaNi3
Alex-ID
agm017757850
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
208.77
ų
Cell a
4.1118
Å
Cell b
4.1118
Å
Cell c
14.2585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2GaNi3
Tm
4.00 · 33.3%
Ga
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.4954
eV/atom
Corrected total energy
-64.5933
eV
Raw total energy
-64.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2080
Total magnetisation
0.2869
μB

Additional Information

Prototype ID

AB2C3_2330_spg12

Decomposition

Tm3(GaNi3)2 TmNi2 Tm2GaNi2

Computed at

2025-04-14 04:34:22

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: agm017757850).

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 agm017757850
data_agm017757850
_cell_length_a     4.11182
_cell_length_b     4.11182
_cell_length_c     14.25852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.77258
_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 0.62034 1.00000
  Tm2 Tm 0.00000 0.00000 0.37966 1.00000
  Tm3 Tm 0.00000 0.00000 0.12034 1.00000
  Tm4 Tm 0.00000 0.00000 0.87966 1.00000
  Ga1 Ga 0.66667 0.33333 0.75000 1.00000
  Ga2 Ga 0.33333 0.66667 0.25000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  Ni3 Ni 0.66667 0.33333 0.50092 1.00000
  Ni4 Ni 0.33333 0.66667 0.49908 1.00000
  Ni5 Ni 0.33333 0.66667 0.00092 1.00000
  Ni6 Ni 0.66667 0.33333 0.99908 1.00000
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