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Tb4SmH10

Alexandria ALEX

Alex-ID: agm006480378 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4SmH10
Alex-ID
agm006480378
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.75
ų
Cell a
13.3900
Å
Cell b
13.3900
Å
Cell c
13.3900
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmH10
Tb
4.00 · 26.7%
Sm
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.7775
eV/atom
Corrected total energy
-67.3123
eV
Raw total energy
-67.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_3_spg12

Decomposition

Tb3SmH8 TbH2

Computed at

2025-02-07 03:18:07

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: agm006480378).

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 agm006480378
data_agm006480378
_cell_length_a     13.39004
_cell_length_b     13.39004
_cell_length_c     13.39004
_cell_angle_alpha  164.07291
_cell_angle_beta   164.07291
_cell_angle_gamma  22.59805
_cell_volume       180.74844
_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 0.39842 0.39842 0.00000 1.00000
  Tb2 Tb 0.79934 0.79934 0.00000 1.00000
  Tb3 Tb 0.20066 0.20066 0.00000 1.00000
  Tb4 Tb 0.60158 0.60158 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.15113 0.65113 0.50000 1.00000
  H2 H 0.55249 0.05249 0.50000 1.00000
  H3 H 0.94751 0.44751 0.50000 1.00000
  H4 H 0.34887 0.84887 0.50000 1.00000
  H5 H 0.75000 0.25000 0.50000 1.00000
  H6 H 0.05249 0.55249 0.50000 1.00000
  H7 H 0.44751 0.94751 0.50000 1.00000
  H8 H 0.84887 0.34887 0.50000 1.00000
  H9 H 0.25000 0.75000 0.50000 1.00000
  H10 H 0.65113 0.15113 0.50000 1.00000
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