Navigation

HEAS Data Platform · Materials Science Database

Sr2Tb2Sb2H

Alexandria ALEX

Alex-ID: agm006446005 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Tb2Sb2H
Alex-ID
agm006446005
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.03
ų
Cell a
9.4180
Å
Cell b
9.4180
Å
Cell c
9.4180
Å
α angle
150.83
°
β angle
150.83
°
γ angle
41.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tb2Sb2H
Sr
2.00 · 28.6%
Tb
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.8523
eV/atom
Corrected total energy
-30.0945
eV
Raw total energy
-30.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6086
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Tb5Sb3 Sr5Sb3 TbH2 Tb

Computed at

2024-03-02 12:44:25.154503

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: agm006446005).

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 agm006446005
data_agm006446005
_cell_length_a     9.41804
_cell_length_b     9.41804
_cell_length_c     9.41804
_cell_angle_alpha  150.82732
_cell_angle_beta   150.82732
_cell_angle_gamma  41.72832
_cell_volume       198.03038
_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
  Sr1 Sr 0.17577 0.17577 0.00000 1.00000
  Sr2 Sr 0.82423 0.82423 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.37255 0.37255 0.00000 1.00000
  Sb2 Sb 0.62745 0.62745 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link