Navigation

HEAS Data Platform · Materials Science Database

Th2Ga5Ni4

Alexandria ALEX

Alex-ID: agm003365802 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Ga5Ni4
Alex-ID
agm003365802
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
187.85
ų
Cell a
5.2639
Å
Cell b
5.3132
Å
Cell c
8.1675
Å
α angle
80.81
°
β angle
71.20
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga5Ni4
Th
2.00 · 18.2%
Ga
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.5368
eV/atom
Corrected total energy
-59.0320
eV
Raw total energy
-59.0320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

ThGa2Ni ThGa2Ni3 ThGa3Ni2

Computed at

2022-02-05 10:41:11.650073

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: agm003365802).

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 agm003365802
data_agm003365802
_cell_length_a     5.26390
_cell_length_b     5.31315
_cell_length_c     8.16746
_cell_angle_alpha  80.81454
_cell_angle_beta   71.20105
_cell_angle_gamma  60.30616
_cell_volume       187.84573
_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
  Th1 Th 0.86675 0.00000 0.26650 1.00000
  Th2 Th 0.13325 0.00000 0.73350 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.48113 0.30217 0.73557 1.00000
  Ni2 Ni 0.51887 0.69783 0.26443 1.00000
  Ni3 Ni 0.21670 0.30217 0.26443 1.00000
  Ni4 Ni 0.78330 0.69783 0.73557 1.00000
Get direct link