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Tb2Sm3Er5

Alexandria ALEX

Alex-ID: agm003345375 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb2Sm3Er5
Alex-ID
agm003345375
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.91
ų
Cell a
6.6176
Å
Cell b
10.0595
Å
Cell c
10.0595
Å
α angle
107.57
°
β angle
87.66
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Er5
Tb
4.00 · 20.0%
Sm
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-91.5825
eV
Raw total energy
-91.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
31.8548
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2022-02-02 14:07:23.773444

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: agm003345375).

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 agm003345375
data_agm003345375
_cell_length_a     6.61757
_cell_length_b     10.05947
_cell_length_c     10.05946
_cell_angle_alpha  107.56519
_cell_angle_beta   87.66219
_cell_angle_gamma  87.66202
_cell_volume       636.90520
_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 0.12403 0.72187 0.02426 1.00000
  Tb2 Tb 0.87597 0.27813 0.97574 1.00000
  Tb3 Tb 0.62403 0.02427 0.72187 1.00000
  Tb4 Tb 0.37597 0.97573 0.27813 1.00000
  Sm1 Sm 0.25000 0.03652 0.96348 1.00000
  Sm2 Sm 0.75000 0.96348 0.03652 1.00000
  Sm3 Sm 0.37746 0.37630 0.87315 1.00000
  Sm4 Sm 0.62254 0.62370 0.12685 1.00000
  Sm5 Sm 0.87746 0.87316 0.37630 1.00000
  Sm6 Sm 0.12254 0.12684 0.62370 1.00000
  Er1 Er 0.25000 0.46486 0.53514 1.00000
  Er2 Er 0.75000 0.53514 0.46486 1.00000
  Er3 Er 0.50222 0.70933 0.78480 1.00000
  Er4 Er 0.99778 0.21519 0.29068 1.00000
  Er5 Er 0.49778 0.29067 0.21520 1.00000
  Er6 Er 0.00222 0.78481 0.70932 1.00000
  Er7 Er 0.12235 0.52746 0.22626 1.00000
  Er8 Er 0.87765 0.47254 0.77374 1.00000
  Er9 Er 0.62235 0.22625 0.52746 1.00000
  Er10 Er 0.37765 0.77375 0.47254 1.00000
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