Navigation

HEAS Data Platform · Materials Science Database

Tm2Ga4Ni5

Alexandria ALEX

Alex-ID: agm003365798 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Ga4Ni5
Alex-ID
agm003365798
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
174.07
ų
Cell a
5.2695
Å
Cell b
5.1799
Å
Cell c
7.8618
Å
α angle
80.19
°
β angle
70.42
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga4Ni5
Tm
2.00 · 18.2%
Ga
4.00 · 36.4%
Ni
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.4978
eV/atom
Corrected total energy
-55.4559
eV
Raw total energy
-55.4559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
6.4758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

TmGa2Ni3 TmGa2Ni

Computed at

2022-02-05 10:39:23.901682

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: agm003365798).

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 agm003365798
data_agm003365798
_cell_length_a     5.26952
_cell_length_b     5.17993
_cell_length_c     7.86180
_cell_angle_alpha  80.18509
_cell_angle_beta   70.41926
_cell_angle_gamma  59.42615
_cell_volume       174.07488
_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 0.87246 1.00000 0.25508 1.00000
  Tm2 Tm 0.12754 0.00000 0.74492 1.00000
  Ga1 Ga 0.47023 0.31805 0.74150 1.00000
  Ga2 Ga 0.52977 0.68195 0.25850 1.00000
  Ga3 Ga 0.21172 0.31805 0.25850 1.00000
  Ga4 Ga 0.78828 0.68195 0.74150 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.25000 0.50000 0.50000 1.00000
  Ni5 Ni 0.75000 0.50000 0.50000 1.00000
Get direct link