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Tb5SmMg6

Alexandria ALEX

Alex-ID: agm006114340 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5SmMg6
Alex-ID
agm006114340
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.84
ų
Cell a
5.3899
Å
Cell b
7.5929
Å
Cell c
8.5200
Å
α angle
90.00
°
β angle
71.59
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmMg6
Mg
6.00 · 50.0%
Tb
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-38.5064
eV
Raw total energy
-38.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.5821
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

TbSmMg2 TbMg

Computed at

2023-09-17 15:40:30.368507

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: agm006114340).

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 agm006114340
data_agm006114340
_cell_length_a     5.38987
_cell_length_b     7.59289
_cell_length_c     8.52000
_cell_angle_alpha  89.99731
_cell_angle_beta   71.59260
_cell_angle_gamma  89.99160
_cell_volume       330.83842
_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
  Mg1 Mg 0.83265 0.74891 0.33511 1.00000
  Mg2 Mg 0.83263 0.25109 0.33512 1.00000
  Mg3 Mg 0.50002 0.25125 0.00001 1.00000
  Mg4 Mg 0.49998 0.74875 0.99999 1.00000
  Mg5 Mg 0.16737 0.74891 0.66488 1.00000
  Mg6 Mg 0.16735 0.25109 0.66489 1.00000
  Tb1 Tb 0.66603 0.50000 0.66787 1.00000
  Tb2 Tb 0.33270 1.00000 0.33463 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66730 0.00000 0.66537 1.00000
  Tb5 Tb 0.33397 0.50000 0.33213 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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