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Tb8ThAg4

Alexandria ALEX

Alex-ID: agm097660972 · Space group: Pm (#6)

Basic Information

Formula
Tb8ThAg4
Alex-ID
agm097660972
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
365.19
ų
Cell a
5.2532
Å
Cell b
8.6187
Å
Cell c
8.6490
Å
α angle
68.84
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8ThAg4
Tb
8.00 · 61.5%
Th
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-56.8519
eV
Raw total energy
-56.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.4372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1338_spg6

Decomposition

Tb2Th Tb TbAg

Computed at

2025-06-01 21:41:10

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: agm097660972).

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 agm097660972
data_agm097660972
_cell_length_a     5.25322
_cell_length_b     8.61867
_cell_length_c     8.64898
_cell_angle_alpha  68.84041
_cell_angle_beta   90.01055
_cell_angle_gamma  90.02204
_cell_volume       365.18766
_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 0.69233 0.27308 0.14520 1.00000
  Tb2 Tb 0.69231 0.63865 0.32726 1.00000
  Tb3 Tb 0.69254 0.58887 0.75645 1.00000
  Tb4 Tb 0.69225 0.22081 0.58260 1.00000
  Tb5 Tb 0.19219 0.97911 0.26597 1.00000
  Tb6 Tb 0.19229 0.37024 0.35179 1.00000
  Tb7 Tb 0.19231 0.24866 0.83305 1.00000
  Tb8 Tb 0.19224 0.91471 0.69229 1.00000
  Th1 Th 0.69215 0.97071 0.96929 1.00000
  Ag1 Ag 0.19195 0.75637 0.08596 1.00000
  Ag2 Ag 0.19274 0.50791 0.96892 1.00000
  Ag3 Ag 0.19253 0.60097 0.55682 1.00000
  Ag4 Ag 0.69217 0.92991 0.46441 1.00000
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