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Tb2Ga2Ru3

Alexandria ALEX

Alex-ID: agm009917890 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ga2Ru3
Alex-ID
agm009917890
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.59
ų
Cell a
5.4241
Å
Cell b
5.4241
Å
Cell c
6.6873
Å
α angle
65.94
°
β angle
65.94
°
γ angle
48.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga2Ru3
Tb
2.00 · 28.6%
Ga
2.00 · 28.6%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-45.9928
eV
Raw total energy
-45.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.5943
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_511_spg166

Decomposition

TbGaRu Tb2Ga4Ru3 TbRu2

Computed at

2024-03-25 16:13:58.145403

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: agm009917890).

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 agm009917890
data_agm009917890
_cell_length_a     5.42408
_cell_length_b     5.42408
_cell_length_c     6.68727
_cell_angle_alpha  65.93934
_cell_angle_beta   65.93934
_cell_angle_gamma  48.38811
_cell_volume       131.58639
_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
  Tb1 Tb 0.66089 0.66089 0.22884 1.00000
  Tb2 Tb 0.33911 0.33911 0.77116 1.00000
  Ga1 Ga 0.88409 0.88409 0.42947 1.00000
  Ga2 Ga 0.11591 0.11591 0.57053 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.61691 0.61691 0.78720 1.00000
  Ru3 Ru 0.38309 0.38309 0.21280 1.00000
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