Navigation

HEAS Data Platform · Materials Science Database

Ba2Tb4Sn3H2

Alexandria ALEX

Alex-ID: agm006258686 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Tb4Sn3H2
Alex-ID
agm006258686
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
318.73
ų
Cell a
13.7460
Å
Cell b
13.7460
Å
Cell c
13.7460
Å
α angle
159.49
°
β angle
159.49
°
γ angle
29.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tb4Sn3H2
Ba
2.00 · 18.2%
Tb
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.5972
eV/atom
Corrected total energy
-47.4320
eV
Raw total energy
-47.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.6594
Total magnetisation
0.1479
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

Tb10Sn6H Ba2Sn BaSn TbH2

Computed at

2024-02-20 23:14:57

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: agm006258686).

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 agm006258686
data_agm006258686
_cell_length_a     13.74600
_cell_length_b     13.74600
_cell_length_c     13.74600
_cell_angle_alpha  159.48833
_cell_angle_beta   159.48833
_cell_angle_gamma  29.16715
_cell_volume       318.72789
_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
  Ba1 Ba 0.30209 0.30209 0.00000 1.00000
  Ba2 Ba 0.69791 0.69791 0.00000 1.00000
  Tb1 Tb 0.42368 0.92368 0.50000 1.00000
  Tb2 Tb 0.92368 0.42368 0.50000 1.00000
  Tb3 Tb 0.07632 0.57632 0.50000 1.00000
  Tb4 Tb 0.57632 0.07632 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.15772 0.15772 0.00000 1.00000
  Sn3 Sn 0.84228 0.84228 0.00000 1.00000
  H1 H 0.41401 0.41401 0.00000 1.00000
  H2 H 0.58599 0.58599 0.00000 1.00000
Get direct link