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Tb4Sm3In

Alexandria ALEX

Alex-ID: agm003552161 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tb4Sm3In
Alex-ID
agm003552161
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
499.92
ų
Cell a
6.2239
Å
Cell b
7.1108
Å
Cell c
11.2958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3In
Tb
8.00 · 50.0%
Sm
6.00 · 37.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-72.5721
eV
Raw total energy
-72.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
18.4798
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

TbSm5In2 Tb5Sm Tb2In

Computed at

2022-03-22 16:04:12.073405

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: agm003552161).

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 agm003552161
data_agm003552161
_cell_length_a     6.22387
_cell_length_b     7.11082
_cell_length_c     11.29579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.91571
_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 0.16765 0.87552 0.00000 1.00000
  Tb2 Tb 0.64048 0.13012 0.00000 1.00000
  Tb3 Tb 0.99037 0.12636 0.23723 1.00000
  Tb4 Tb 0.49037 0.87364 0.26277 1.00000
  Tb5 Tb 0.14048 0.86988 0.50000 1.00000
  Tb6 Tb 0.66765 0.12448 0.50000 1.00000
  Tb7 Tb 0.49037 0.87364 0.73723 1.00000
  Tb8 Tb 0.99037 0.12636 0.76277 1.00000
  Sm1 Sm 0.63196 0.62776 0.00000 1.00000
  Sm2 Sm 0.97220 0.61609 0.24057 1.00000
  Sm3 Sm 0.47220 0.38391 0.25943 1.00000
  Sm4 Sm 0.13196 0.37224 0.50000 1.00000
  Sm5 Sm 0.47220 0.38391 0.74057 1.00000
  Sm6 Sm 0.97220 0.61609 0.75943 1.00000
  In1 In 0.15004 0.37045 0.00000 1.00000
  In2 In 0.65004 0.62955 0.50000 1.00000
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