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Tb2Sm5Er4

Alexandria ALEX

Alex-ID: agm005649604 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Sm5Er4
Alex-ID
agm005649604
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.46
ų
Cell a
6.6098
Å
Cell b
8.8521
Å
Cell c
9.1247
Å
α angle
67.71
°
β angle
67.85
°
γ angle
47.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Er4
Tb
2.00 · 18.2%
Sm
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-50.1774
eV
Raw total energy
-50.1774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0536
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_911_spg2

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2023-06-22 18:10:29.843688

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: agm005649604).

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 agm005649604
data_agm005649604
_cell_length_a     6.60980
_cell_length_b     8.85207
_cell_length_c     9.12467
_cell_angle_alpha  67.71235
_cell_angle_beta   67.84795
_cell_angle_gamma  47.50132
_cell_volume       358.46379
_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 0.28444 0.09130 0.70563 1.00000
  Tb2 Tb 0.71556 0.90870 0.29437 1.00000
  Sm1 Sm 0.59584 0.18179 0.86558 1.00000
  Sm2 Sm 0.40416 0.81821 0.13442 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.23800 0.70554 0.89285 1.00000
  Sm5 Sm 0.76200 0.29446 0.10715 1.00000
  Er1 Er 0.29893 0.47830 0.44938 1.00000
  Er2 Er 0.70107 0.52170 0.55062 1.00000
  Er3 Er 0.89162 0.60288 0.80339 1.00000
  Er4 Er 0.10838 0.39712 0.19661 1.00000
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