Navigation

HEAS Data Platform · Materials Science Database

Tb2H7C

Alexandria ALEX

Alex-ID: agm006201606 · Space group: P1 (#1)

Basic Information

Formula
Tb2H7C
Alex-ID
agm006201606
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.81
ų
Cell a
3.7467
Å
Cell b
6.2666
Å
Cell c
7.2720
Å
α angle
123.65
°
β angle
59.01
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Tb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3868
eV/atom
Formation energy
-0.2269
eV/atom
Corrected total energy
-43.4360
eV
Raw total energy
-43.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1368_spg1

Decomposition

TbH3 H4C C

Computed at

2023-11-04 20:11:06

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: agm006201606).

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 agm006201606
data_agm006201606
_cell_length_a     3.74666
_cell_length_b     6.26656
_cell_length_c     7.27200
_cell_angle_alpha  123.64810
_cell_angle_beta   59.00570
_cell_angle_gamma  105.68996
_cell_volume       121.81093
_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
  H1 H 0.81519 0.75643 0.28392 1.00000
  H2 H 0.26851 0.19040 0.53769 1.00000
  H3 H 0.36521 0.41380 0.80229 1.00000
  H4 H 0.12417 0.33266 0.26687 1.00000
  H5 H 0.44326 0.77744 0.66558 1.00000
  H6 H 0.96276 0.18396 0.83731 1.00000
  H7 H 0.88442 0.43443 0.81063 1.00000
  C1 C 0.12152 0.30209 0.74514 1.00000
  Tb1 Tb 0.11729 0.93423 0.06057 1.00000
  Tb2 Tb 0.13007 0.73195 0.45816 1.00000
Get direct link