Navigation

HEAS Data Platform · Materials Science Database

TbCu2H8Au3

Alexandria ALEX

Alex-ID: agm006702525 · Space group: P1 (#1)

Basic Information

Formula
TbCu2H8Au3
Alex-ID
agm006702525
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.89
ų
Cell a
4.8410
Å
Cell b
5.1362
Å
Cell c
7.9638
Å
α angle
86.71
°
β angle
112.07
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu2H8Au3
Tb
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-49.7278
eV
Raw total energy
-49.7278
eV

Electronic Structure

Indirect band gap
0.7025
eV
Direct band gap
1.1340
eV
DOS at Fermi level
-0.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_1078_spg1

Decomposition

Cu2Au5 CuH4 TbH3 CuAu6

Computed at

2025-05-27 07:37:38

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: agm006702525).

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 agm006702525
data_agm006702525
_cell_length_a     4.84099
_cell_length_b     5.13622
_cell_length_c     7.96384
_cell_angle_alpha  86.70913
_cell_angle_beta   112.07438
_cell_angle_gamma  117.64851
_cell_volume       160.88799
_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 0.83490 0.07618 0.11456 1.00000
  Cu1 Cu 0.07267 0.78142 0.91075 1.00000
  Cu2 Cu 0.45843 0.90179 0.37147 1.00000
  H1 H 0.36930 0.74502 0.87216 1.00000
  H2 H 0.86803 0.49451 0.20639 1.00000
  H3 H 0.00334 0.08412 0.86959 1.00000
  H4 H 0.75982 0.42541 0.86573 1.00000
  H5 H 0.30839 0.92348 0.14690 1.00000
  H6 H 0.41709 0.90735 0.57386 1.00000
  H7 H 0.36390 0.52974 0.39216 1.00000
  H8 H 0.87702 0.20042 0.47100 1.00000
  Au1 Au 0.39915 0.39717 0.88630 1.00000
  Au2 Au 0.14968 0.05598 0.52572 1.00000
  Au3 Au 0.61095 0.49204 0.30073 1.00000
Get direct link