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Sr2Tb5Sb3H2

Alexandria ALEX

Alex-ID: agm006397933 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Tb5Sb3H2
Alex-ID
agm006397933
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
310.34
ų
Cell a
14.1065
Å
Cell b
14.1065
Å
Cell c
14.1065
Å
α angle
160.58
°
β angle
160.58
°
γ angle
27.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tb5Sb3H2
Sr
2.00 · 16.7%
Tb
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.7294
eV/atom
Corrected total energy
-54.1398
eV
Raw total energy
-54.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.0702
Total magnetisation
1.0262
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

Tb5Sb3 Sr5Sb3 TbH2 Tb

Computed at

2024-02-27 07:05:57

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: agm006397933).

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 agm006397933
data_agm006397933
_cell_length_a     14.10646
_cell_length_b     14.10646
_cell_length_c     14.10646
_cell_angle_alpha  160.57519
_cell_angle_beta   160.57519
_cell_angle_gamma  27.60570
_cell_volume       310.33670
_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 0.70277 0.70277 0.00000 1.00000
  Sr2 Sr 0.29723 0.29723 0.00000 1.00000
  Tb1 Tb 0.58847 0.08847 0.50000 1.00000
  Tb2 Tb 0.41153 0.91153 0.50000 1.00000
  Tb3 Tb 0.08847 0.58847 0.50000 1.00000
  Tb4 Tb 0.91153 0.41153 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17193 0.17193 0.00000 1.00000
  Sb2 Sb 0.82807 0.82807 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41653 0.41653 0.00000 1.00000
  H2 H 0.58347 0.58347 0.00000 1.00000
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