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TbH6C

Alexandria ALEX

Alex-ID: agm076008467 · Space group: Cm (#8)

Basic Information

Formula
TbH6C
Alex-ID
agm076008467
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.66
ų
Cell a
3.9044
Å
Cell b
5.1670
Å
Cell c
5.1668
Å
α angle
43.46
°
β angle
88.45
°
γ angle
88.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH6C
Tb
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3727
eV/atom
Formation energy
-0.1576
eV/atom
Corrected total energy
-34.5553
eV
Raw total energy
-34.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_440_spg2

Decomposition

TbH3 H4C C

Computed at

2025-06-25 23:26:05

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: agm076008467).

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 agm076008467
data_agm076008467
_cell_length_a     3.90444
_cell_length_b     5.16703
_cell_length_c     5.16684
_cell_angle_alpha  43.45652
_cell_angle_beta   88.44898
_cell_angle_gamma  88.42577
_cell_volume       71.66419
_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 0.74779 0.75023 0.87518 1.00000
  H1 H 0.58097 0.25417 0.83200 1.00000
  H2 H 0.58301 0.70888 0.37793 1.00000
  H3 H 0.82372 0.13607 0.26100 1.00000
  H4 H 0.24172 0.82534 0.95101 1.00000
  H5 H 0.99594 0.47988 0.60755 1.00000
  H6 H 0.04304 0.15377 0.27901 1.00000
  C1 C 0.73381 0.44166 0.56632 1.00000
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