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Tb5(Sm3Mg)2

Alexandria ALEX

Alex-ID: agm005658458 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5(Sm3Mg)2
Alex-ID
agm005658458
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
846.29
ų
Cell a
3.5466
Å
Cell b
10.4807
Å
Cell c
22.7678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Sm3Mg)2
Tb
10.00 · 38.5%
Sm
12.00 · 46.2%
Mg
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1335
eV/atom
Corrected total energy
-105.9135
eV
Raw total energy
-105.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
42.9926
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Tb2Sm TbSm5Mg6 Sm

Computed at

2023-06-20 03:40:34.285904

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: agm005658458).

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 agm005658458
data_agm005658458
_cell_length_a     3.54656
_cell_length_b     10.48067
_cell_length_c     22.76777
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       846.28624
_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 0.50000 0.33398 0.49413 1.00000
  Tb2 Tb 0.50000 0.66602 0.50587 1.00000
  Tb3 Tb 0.50000 0.83398 0.00587 1.00000
  Tb4 Tb 0.50000 0.16602 0.99413 1.00000
  Tb5 Tb 0.50000 0.58085 0.25087 1.00000
  Tb6 Tb 0.50000 0.41915 0.74913 1.00000
  Tb7 Tb 0.50000 0.08085 0.24913 1.00000
  Tb8 Tb 0.50000 0.91915 0.75087 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.14508 0.38209 1.00000
  Sm2 Sm 0.00000 0.85492 0.61791 1.00000
  Sm3 Sm 0.00000 0.64508 0.11791 1.00000
  Sm4 Sm 0.00000 0.35492 0.88209 1.00000
  Sm5 Sm 0.50000 0.33118 0.13360 1.00000
  Sm6 Sm 0.50000 0.66882 0.86640 1.00000
  Sm7 Sm 0.50000 0.83118 0.36640 1.00000
  Sm8 Sm 0.50000 0.16882 0.63360 1.00000
  Sm9 Sm 0.00000 0.51828 0.38696 1.00000
  Sm10 Sm 0.00000 0.48172 0.61304 1.00000
  Sm11 Sm 0.00000 0.01828 0.11304 1.00000
  Sm12 Sm 0.00000 0.98172 0.88696 1.00000
  Mg1 Mg 0.00000 0.33101 0.26090 1.00000
  Mg2 Mg 0.00000 0.66899 0.73910 1.00000
  Mg3 Mg 0.00000 0.83101 0.23910 1.00000
  Mg4 Mg 0.00000 0.16899 0.76090 1.00000
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