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Tb4Hg2H

Alexandria ALEX

Alex-ID: agm003447705 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4Hg2H
Alex-ID
agm003447705
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
353.77
ų
Cell a
6.8684
Å
Cell b
6.7948
Å
Cell c
7.8813
Å
α angle
90.00
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Hg2H
Tb
8.00 · 57.1%
Hg
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.3747
eV/atom
Corrected total energy
-50.2270
eV
Raw total energy
-50.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.9443
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

Tb2HgH2 Tb2Hg

Computed at

2022-02-17 17:48:21.616599

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: agm003447705).

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 agm003447705
data_agm003447705
_cell_length_a     6.86843
_cell_length_b     6.79476
_cell_length_c     7.88128
_cell_angle_alpha  90.00000
_cell_angle_beta   105.88313
_cell_angle_gamma  90.00000
_cell_volume       353.77134
_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 0.53514 0.50575 0.26839 1.00000
  Tb2 Tb 0.12256 0.75000 0.92245 1.00000
  Tb3 Tb 0.87744 0.25000 0.07755 1.00000
  Tb4 Tb 0.53514 0.99425 0.26839 1.00000
  Tb5 Tb 0.91339 0.25000 0.61603 1.00000
  Tb6 Tb 0.46486 0.00575 0.73161 1.00000
  Tb7 Tb 0.46486 0.49425 0.73161 1.00000
  Tb8 Tb 0.08661 0.75000 0.38397 1.00000
  Hg1 Hg 0.73275 0.75000 0.03051 1.00000
  Hg2 Hg 0.26725 0.25000 0.96949 1.00000
  Hg3 Hg 0.23655 0.25000 0.40335 1.00000
  Hg4 Hg 0.76345 0.75000 0.59665 1.00000
  H1 H 0.29682 0.75000 0.20708 1.00000
  H2 H 0.70318 0.25000 0.79292 1.00000
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