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Tb2MoRu3

Alexandria ALEX

Alex-ID: agm005681368 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2MoRu3
Alex-ID
agm005681368
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
220.98
ų
Cell a
5.5865
Å
Cell b
5.5865
Å
Cell c
8.1759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MoRu3
Tb
4.00 · 33.3%
Mo
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-99.0954
eV
Raw total energy
-99.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
14.1901
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Tb2MoRu3

Computed at

2023-08-22 19:42:48.668581

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: agm005681368).

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 agm005681368
data_agm005681368
_cell_length_a     5.58651
_cell_length_b     5.58651
_cell_length_c     8.17593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.97794
_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 0.66667 0.33333 0.43804 1.00000
  Tb2 Tb 0.33333 0.66667 0.56196 1.00000
  Tb3 Tb 0.33333 0.66667 0.93804 1.00000
  Tb4 Tb 0.66667 0.33333 0.06196 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.17111 0.34222 0.25000 1.00000
  Ru2 Ru 0.34222 0.17111 0.75000 1.00000
  Ru3 Ru 0.82889 0.65778 0.75000 1.00000
  Ru4 Ru 0.17111 0.82889 0.25000 1.00000
  Ru5 Ru 0.82889 0.17111 0.75000 1.00000
  Ru6 Ru 0.65778 0.82889 0.25000 1.00000
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