Navigation

HEAS Data Platform · Materials Science Database

Tb3H10

Alexandria ALEX

Alex-ID: agm096843558 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Tb3H10
Alex-ID
agm096843558
Elements
2
Sites
26
Space group
P-31m (#162)
Crystal system
trigonal
Volume
237.37
ų
Cell a
6.4042
Å
Cell b
6.4042
Å
Cell c
6.6830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3H10
Tb
6.00 · 23.1%
H
20.00 · 76.9%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.4833
eV/atom
Corrected total energy
-105.1540
eV
Raw total energy
-105.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4351
eV
DOS at Fermi level
3.2474
Total magnetisation
-0.0047
μB

Additional Information

Prototype ID

A3B10_161_spg162

Decomposition

TbH3 H2

Computed at

2025-05-28 23:30:48

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: agm096843558).

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 agm096843558
data_agm096843558
_cell_length_a     6.40416
_cell_length_b     6.40416
_cell_length_c     6.68297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.36905
_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 0.66668 0.00360 0.25543 1.00000
  Tb2 Tb 0.66668 0.66307 0.74457 1.00000
  Tb3 Tb 0.99640 0.66307 0.25543 1.00000
  Tb4 Tb 0.33693 0.00360 0.74457 1.00000
  Tb5 Tb 0.33693 0.33332 0.25543 1.00000
  Tb6 Tb 0.99640 0.33332 0.74457 1.00000
  H1 H 0.66665 0.64849 0.40929 1.00000
  H2 H 0.66665 0.01816 0.59071 1.00000
  H3 H 0.35151 0.01816 0.40929 1.00000
  H4 H 0.98184 0.64849 0.59071 1.00000
  H5 H 0.98184 0.33335 0.40929 1.00000
  H6 H 0.35151 0.33335 0.59071 1.00000
  H7 H 0.98682 0.33331 0.09668 1.00000
  H8 H 0.34648 0.33331 0.90332 1.00000
  H9 H 0.34648 0.01318 0.09668 1.00000
  H10 H 0.98682 0.65352 0.90332 1.00000
  H11 H 0.66669 0.65352 0.09668 1.00000
  H12 H 0.66669 0.01318 0.90332 1.00000
  H13 H 0.00000 0.00000 0.05910 1.00000
  H14 H 0.33333 0.66667 0.94088 1.00000
  H15 H 0.33333 0.66667 0.31234 1.00000
  H16 H 0.00000 0.00000 0.68774 1.00000
  H17 H 0.00000 0.00000 0.31226 1.00000
  H18 H 0.33333 0.66667 0.68766 1.00000
  H19 H 0.33333 0.66667 0.05912 1.00000
  H20 H 0.00000 0.00000 0.94090 1.00000
Get direct link