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Tb4SbRu

Alexandria ALEX

Alex-ID: agm005802935 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4SbRu
Alex-ID
agm005802935
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.03
ų
Cell a
6.1088
Å
Cell b
6.6411
Å
Cell c
10.0364
Å
α angle
90.00
°
β angle
125.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SbRu
Tb
8.00 · 66.7%
Sb
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.5569
eV/atom
Corrected total energy
-70.5377
eV
Raw total energy
-70.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1149_spg11

Decomposition

Tb5Sb2Ru Tb3Ru

Computed at

2023-07-31 05:30:01.450113

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: agm005802935).

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 agm005802935
data_agm005802935
_cell_length_a     6.10876
_cell_length_b     6.64105
_cell_length_c     10.03641
_cell_angle_alpha  90.00000
_cell_angle_beta   125.36605
_cell_angle_gamma  90.00000
_cell_volume       332.02946
_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 0.51067 0.25000 0.40658 1.00000
  Tb2 Tb 0.48933 0.75000 0.59342 1.00000
  Tb3 Tb 0.72390 0.25000 0.88002 1.00000
  Tb4 Tb 0.27610 0.75000 0.11998 1.00000
  Tb5 Tb 0.89612 0.00151 0.28757 1.00000
  Tb6 Tb 0.10388 0.50151 0.71243 1.00000
  Tb7 Tb 0.89612 0.49849 0.28757 1.00000
  Tb8 Tb 0.10388 0.99849 0.71243 1.00000
  Sb1 Sb 0.35069 0.25000 0.04444 1.00000
  Sb2 Sb 0.64931 0.75000 0.95556 1.00000
  Ru1 Ru 0.25881 0.25000 0.56280 1.00000
  Ru2 Ru 0.74119 0.75000 0.43720 1.00000
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