Navigation

HEAS Data Platform · Materials Science Database

TbThRu2

Alexandria ALEX

Alex-ID: agm005606016 · Space group: Cmcm (#63)

Basic Information

Formula
TbThRu2
Alex-ID
agm005606016
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.81
ų
Cell a
4.9126
Å
Cell b
6.0603
Å
Cell c
6.0603
Å
α angle
70.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThRu2
Tb
2.00 · 25.0%
Th
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.4002
eV/atom
Corrected total energy
-64.4141
eV
Raw total energy
-64.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_970_spg6

Decomposition

Tb2ThRu3 ThRu

Computed at

2023-07-13 09:47:45.263281

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: agm005606016).

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 agm005606016
data_agm005606016
_cell_length_a     4.91259
_cell_length_b     6.06028
_cell_length_c     6.06026
_cell_angle_alpha  70.25380
_cell_angle_beta   90.00124
_cell_angle_gamma  90.00123
_cell_volume       169.81462
_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 0.75000 0.88202 0.88203 1.00000
  Tb2 Tb 0.25000 0.11798 0.11797 1.00000
  Th1 Th 0.75002 0.36843 0.36842 1.00000
  Th2 Th 0.24998 0.63157 0.63158 1.00000
  Ru1 Ru 0.25004 0.61432 0.13535 1.00000
  Ru2 Ru 0.74996 0.86465 0.38568 1.00000
  Ru3 Ru 0.74996 0.38568 0.86465 1.00000
  Ru4 Ru 0.25004 0.13535 0.61432 1.00000
Get direct link