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Tb12Ga2Hg5

Alexandria ALEX

Alex-ID: agm003370677 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Ga2Hg5
Alex-ID
agm003370677
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
557.42
ų
Cell a
7.7333
Å
Cell b
8.8176
Å
Cell c
9.0969
Å
α angle
90.80
°
β angle
90.00
°
γ angle
116.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ga2Hg5
Tb
12.00 · 63.2%
Ga
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-66.8968
eV
Raw total energy
-66.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
21.2488
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

Tb3Ga2 Tb2Hg TbHg

Computed at

2022-02-06 20:45:44.890093

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: agm003370677).

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 agm003370677
data_agm003370677
_cell_length_a     7.73332
_cell_length_b     8.81760
_cell_length_c     9.09686
_cell_angle_alpha  90.79842
_cell_angle_beta   90.00000
_cell_angle_gamma  116.00925
_cell_volume       557.41853
_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 0.95972 0.91944 0.16923 1.00000
  Tb2 Tb 0.04994 0.65580 0.86924 1.00000
  Tb3 Tb 0.60586 0.65580 0.86924 1.00000
  Tb4 Tb 0.11984 0.71612 0.43892 1.00000
  Tb5 Tb 0.59627 0.71612 0.43892 1.00000
  Tb6 Tb 0.47604 0.95207 0.70462 1.00000
  Tb7 Tb 0.52396 0.04793 0.29538 1.00000
  Tb8 Tb 0.88016 0.28388 0.56108 1.00000
  Tb9 Tb 0.40373 0.28388 0.56108 1.00000
  Tb10 Tb 0.95006 0.34420 0.13076 1.00000
  Tb11 Tb 0.39414 0.34420 0.13076 1.00000
  Tb12 Tb 0.04028 0.08056 0.83077 1.00000
  Ga1 Ga 0.67716 0.00000 0.00000 1.00000
  Ga2 Ga 0.32284 1.00000 1.00000 1.00000
  Hg1 Hg 0.26846 0.53693 0.66138 1.00000
  Hg2 Hg 0.34219 0.68438 0.13621 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.65781 0.31562 0.86379 1.00000
  Hg5 Hg 0.73154 0.46307 0.33862 1.00000
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