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Tb3AgHg

Alexandria ALEX

Alex-ID: agm003722693 · Space group: Pm (#6)

Basic Information

Formula
Tb3AgHg
Alex-ID
agm003722693
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
278.80
ų
Cell a
3.6422
Å
Cell b
10.4782
Å
Cell c
8.4209
Å
α angle
60.17
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AgHg
Tb
6.00 · 60.0%
Ag
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-36.1164
eV
Raw total energy
-36.1164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
8.5224
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_343_spg11

Decomposition

Tb2Hg TbAg

Computed at

2022-04-15 09:29:33.995273

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: agm003722693).

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 agm003722693
data_agm003722693
_cell_length_a     3.64216
_cell_length_b     10.47824
_cell_length_c     8.42094
_cell_angle_alpha  60.17251
_cell_angle_beta   89.98501
_cell_angle_gamma  89.98958
_cell_volume       278.79882
_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 0.86290 0.37096 0.83166 1.00000
  Tb2 Tb 0.86315 0.97702 0.67227 1.00000
  Tb3 Tb 0.86329 0.59887 0.04027 1.00000
  Tb4 Tb 0.36367 0.02227 0.23621 1.00000
  Tb5 Tb 0.86339 0.68245 0.40480 1.00000
  Tb6 Tb 0.36341 0.37072 0.45548 1.00000
  Ag1 Ag 0.36313 0.82019 0.05293 1.00000
  Ag2 Ag 0.36256 0.12854 0.83439 1.00000
  Hg1 Hg 0.36325 0.71867 0.68270 1.00000
  Hg2 Hg 0.86358 0.25184 0.25366 1.00000
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