Navigation

HEAS Data Platform · Materials Science Database

TbCu3H8

Alexandria ALEX

Alex-ID: agm007272897 · Space group: P-1 (#2)

Basic Information

Formula
TbCu3H8
Alex-ID
agm007272897
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.39
ų
Cell a
4.1375
Å
Cell b
4.4242
Å
Cell c
6.4376
Å
α angle
88.57
°
β angle
76.69
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu3H8
Tb
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-43.8466
eV
Raw total energy
-43.8466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2891
eV
DOS at Fermi level
1.2718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_8_spg2

Decomposition

CuH4 TbH3 Cu

Computed at

2024-08-07 23:48:31.279549

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: agm007272897).

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 agm007272897
data_agm007272897
_cell_length_a     4.13749
_cell_length_b     4.42424
_cell_length_c     6.43762
_cell_angle_alpha  88.57415
_cell_angle_beta   76.69468
_cell_angle_gamma  63.68404
_cell_volume       102.39120
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.74662 0.57381 0.18744 1.00000
  Cu3 Cu 0.25338 0.42619 0.81256 1.00000
  H1 H 0.68592 0.24205 0.82778 1.00000
  H2 H 0.82131 0.73418 0.95244 1.00000
  H3 H 0.30772 0.79542 0.77202 1.00000
  H4 H 0.31408 0.75795 0.17222 1.00000
  H5 H 0.17869 0.26582 0.04756 1.00000
  H6 H 0.69228 0.20458 0.22798 1.00000
  H7 H 0.71736 0.65818 0.43844 1.00000
  H8 H 0.28264 0.34182 0.56156 1.00000
Get direct link