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Tb3Sm3Er2

Alexandria ALEX

Alex-ID: agm009355352 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb3Sm3Er2
Alex-ID
agm009355352
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.59
ų
Cell a
10.6991
Å
Cell b
10.6991
Å
Cell c
10.6991
Å
α angle
152.70
°
β angle
152.66
°
γ angle
39.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm3Er2
Tb
3.00 · 37.5%
Sm
3.00 · 37.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-37.0353
eV
Raw total energy
-37.0353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.4850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2024-05-15 16:32:43.733101

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: agm009355352).

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 agm009355352
data_agm009355352
_cell_length_a     10.69913
_cell_length_b     10.69913
_cell_length_c     10.69913
_cell_angle_alpha  152.69655
_cell_angle_beta   152.65752
_cell_angle_gamma  39.02543
_cell_volume       257.58569
_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 0.37346 0.37346 0.00000 1.00000
  Tb2 Tb 0.62654 0.62654 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.87415 0.87415 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.12585 0.12585 0.00000 1.00000
  Er1 Er 0.74974 0.24974 0.50000 1.00000
  Er2 Er 0.25026 0.75026 0.50000 1.00000
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