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Tb5TmHg6

Alexandria ALEX

Alex-ID: agm006118427 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5TmHg6
Alex-ID
agm006118427
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
310.91
ų
Cell a
5.2549
Å
Cell b
7.4755
Å
Cell c
8.3394
Å
α angle
90.00
°
β angle
71.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5TmHg6
Tm
1.00 · 8.3%
Tb
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-35.1906
eV
Raw total energy
-35.1906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.3366
Total magnetisation
0.4739
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbTm4Hg5 TbHg

Computed at

2023-09-10 02:49:13.532599

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: agm006118427).

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 agm006118427
data_agm006118427
_cell_length_a     5.25487
_cell_length_b     7.47549
_cell_length_c     8.33937
_cell_angle_alpha  89.99987
_cell_angle_beta   71.63533
_cell_angle_gamma  89.99960
_cell_volume       310.90934
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66799 0.50000 0.66402 1.00000
  Tb2 Tb 0.33425 0.00000 0.33151 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66575 1.00000 0.66849 1.00000
  Tb5 Tb 0.33201 0.50000 0.33598 1.00000
  Hg1 Hg 0.83497 0.75325 0.33009 1.00000
  Hg2 Hg 0.83494 0.24675 0.33009 1.00000
  Hg3 Hg 0.50002 0.24702 1.00000 1.00000
  Hg4 Hg 0.49998 0.75298 0.00000 1.00000
  Hg5 Hg 0.16506 0.75325 0.66991 1.00000
  Hg6 Hg 0.16503 0.24675 0.66991 1.00000
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