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HEAS Data Platform · Materials Science Database

Tb5SmEr

Alexandria ALEX

Alex-ID: agm005733859 · Space group: C2/c (#15)

Basic Information

Formula
Tb5SmEr
Alex-ID
agm005733859
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
452.77
ų
Cell a
6.7654
Å
Cell b
6.7654
Å
Cell c
13.6034
Å
α angle
62.09
°
β angle
62.09
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmEr
Tb
10.00 · 71.4%
Sm
2.00 · 14.3%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
0.1891
eV/atom
Corrected total energy
-62.2490
eV
Raw total energy
-62.2490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
15.5711
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC5_452_spg15

Decomposition

Tb5Sm Tb4SmEr Tb5Er

Computed at

2023-07-15 04:28:39.931145

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: agm005733859).

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 agm005733859
data_agm005733859
_cell_length_a     6.76544
_cell_length_b     6.76544
_cell_length_c     13.60345
_cell_angle_alpha  62.09476
_cell_angle_beta   62.09475
_cell_angle_gamma  59.74305
_cell_volume       452.76752
_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 0.15777 0.39412 0.75578 1.00000
  Tb2 Tb 0.65756 0.68518 0.49889 1.00000
  Tb3 Tb 0.39412 0.15777 0.25578 1.00000
  Tb4 Tb 0.16139 0.83861 0.75000 1.00000
  Tb5 Tb 0.31482 0.34244 0.00111 1.00000
  Tb6 Tb 0.68518 0.65756 0.99889 1.00000
  Tb7 Tb 0.83861 0.16139 0.25000 1.00000
  Tb8 Tb 0.60588 0.84223 0.74422 1.00000
  Tb9 Tb 0.34244 0.31482 0.50111 1.00000
  Tb10 Tb 0.84223 0.60588 0.24422 1.00000
  Sm1 Sm 0.72009 0.27991 0.75000 1.00000
  Sm2 Sm 0.27991 0.72009 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
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