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Tm3Ga3Ni2

Alexandria ALEX

Alex-ID: agm009010443 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Ga3Ni2
Alex-ID
agm009010443
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.06
ų
Cell a
5.4737
Å
Cell b
5.4737
Å
Cell c
14.2601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga3Ni2
Tm
6.00 · 37.5%
Ga
6.00 · 37.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.6348
eV/atom
Corrected total energy
-78.2969
eV
Raw total energy
-78.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
15.1247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

TmGa TmGaNi

Computed at

2024-05-04 14:52:32.220657

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: agm009010443).

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 agm009010443
data_agm009010443
_cell_length_a     5.47371
_cell_length_b     5.47371
_cell_length_c     14.26008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.62903
_cell_volume       304.06381
_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 0.08446 0.91554 0.39238 1.00000
  Tm2 Tm 0.91554 0.08446 0.89238 1.00000
  Tm3 Tm 0.08446 0.91554 0.10762 1.00000
  Tm4 Tm 0.91554 0.08446 0.60762 1.00000
  Tm5 Tm 0.36267 0.63733 0.25000 1.00000
  Tm6 Tm 0.63733 0.36267 0.75000 1.00000
  Ga1 Ga 0.37378 0.62622 0.46114 1.00000
  Ga2 Ga 0.62622 0.37378 0.96114 1.00000
  Ga3 Ga 0.37378 0.62622 0.03886 1.00000
  Ga4 Ga 0.62622 0.37378 0.53886 1.00000
  Ga5 Ga 0.65899 0.34101 0.25000 1.00000
  Ga6 Ga 0.34101 0.65899 0.75000 1.00000
  Ni1 Ni 0.20569 0.79431 0.89749 1.00000
  Ni2 Ni 0.79431 0.20569 0.39749 1.00000
  Ni3 Ni 0.20569 0.79431 0.60251 1.00000
  Ni4 Ni 0.79431 0.20569 0.10251 1.00000
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