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Tb5Sm2ErTm

Alexandria ALEX

Alex-ID: agm005166444 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb5Sm2ErTm
Alex-ID
agm005166444
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
580.58
ų
Cell a
8.5303
Å
Cell b
8.5303
Å
Cell c
10.0022
Å
α angle
115.24
°
β angle
115.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm2ErTm
Tb
10.00 · 55.6%
Sm
4.00 · 22.2%
Er
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
0.2891
eV/atom
Corrected total energy
-78.0819
eV
Raw total energy
-78.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2423
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb2Sm ErTm5 Tb4SmEr Sm

Computed at

2023-01-19 13:52:04.452307

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: agm005166444).

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 agm005166444
data_agm005166444
_cell_length_a     8.53026
_cell_length_b     8.53026
_cell_length_c     10.00222
_cell_angle_alpha  115.24049
_cell_angle_beta   115.24049
_cell_angle_gamma  90.00000
_cell_volume       580.58227
_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 0.92782 0.42782 0.28245 1.00000
  Tb2 Tb 0.64537 0.14537 0.71755 1.00000
  Tb3 Tb 0.07218 0.57218 0.71755 1.00000
  Tb4 Tb 0.14537 0.07218 0.71755 1.00000
  Tb5 Tb 0.57218 0.64537 0.71755 1.00000
  Tb6 Tb 0.85463 0.92782 0.28245 1.00000
  Tb7 Tb 0.42782 0.35463 0.28245 1.00000
  Tb8 Tb 0.35463 0.85463 0.28245 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.11896 0.38104 0.00000 1.00000
  Sm2 Sm 0.61896 0.11896 0.00000 1.00000
  Sm3 Sm 0.38104 0.88104 1.00000 1.00000
  Sm4 Sm 0.88104 0.61896 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
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