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Tb5InHg6

Alexandria ALEX

Alex-ID: agm006115839 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5InHg6
Alex-ID
agm006115839
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
305.88
ų
Cell a
5.2176
Å
Cell b
7.5534
Å
Cell c
8.1880
Å
α angle
90.00
°
β angle
71.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5InHg6
Tb
5.00 · 41.7%
Hg
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-33.1156
eV
Raw total energy
-33.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.4934
Total magnetisation
0.3270
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tb3Hg4 Tb3In5 Tb3Hg5

Computed at

2023-09-17 03:22:01.511411

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: agm006115839).

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 agm006115839
data_agm006115839
_cell_length_a     5.21765
_cell_length_b     7.55337
_cell_length_c     8.18803
_cell_angle_alpha  89.99991
_cell_angle_beta   71.42085
_cell_angle_gamma  89.99971
_cell_volume       305.87964
_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 0.67417 0.50000 0.65166 1.00000
  Tb2 Tb 0.34637 1.00000 0.30725 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.65363 0.00000 0.69275 1.00000
  Tb5 Tb 0.32583 0.50000 0.34834 1.00000
  Hg1 Hg 0.83103 0.76053 0.33795 1.00000
  Hg2 Hg 0.83102 0.23947 0.33795 1.00000
  Hg3 Hg 0.50000 0.26792 1.00000 1.00000
  Hg4 Hg 0.50000 0.73208 0.00000 1.00000
  Hg5 Hg 0.16898 0.76053 0.66205 1.00000
  Hg6 Hg 0.16897 0.23947 0.66205 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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