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Tb5SmHo2Er

Alexandria ALEX

Alex-ID: agm005166643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5SmHo2Er
Alex-ID
agm005166643
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
589.21
ų
Cell a
5.5865
Å
Cell b
10.3431
Å
Cell c
10.5907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmHo2Er
Tb
10.00 · 55.6%
Sm
2.00 · 11.1%
Ho
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
0.1545
eV/atom
Corrected total energy
-80.4295
eV
Raw total energy
-80.4295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.4125
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb(SmHo3)2 Tb4SmEr TbSmHoEr3 Tb2Ho

Computed at

2023-01-19 13:52:05.728287

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: agm005166643).

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 agm005166643
data_agm005166643
_cell_length_a     5.58647
_cell_length_b     10.34315
_cell_length_c     10.59068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66763
_cell_volume       589.20977
_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 0.39218 0.78436 0.02371 1.00000
  Tb2 Tb 0.71837 0.43674 0.80698 1.00000
  Tb3 Tb 0.47914 0.95827 0.73909 1.00000
  Tb4 Tb 0.29999 0.59997 0.70670 1.00000
  Tb5 Tb 0.98267 0.96534 0.52447 1.00000
  Tb6 Tb 0.60782 0.21564 0.52371 1.00000
  Tb7 Tb 0.28163 0.56326 0.30698 1.00000
  Tb8 Tb 0.52086 0.04173 0.23909 1.00000
  Tb9 Tb 0.70001 0.40003 0.20670 1.00000
  Tb10 Tb 0.01733 0.03466 0.02447 1.00000
  Sm1 Sm 0.79945 0.59890 0.51060 1.00000
  Sm2 Sm 0.20055 0.40110 0.01060 1.00000
  Ho1 Ho 0.88582 0.77164 0.81801 1.00000
  Ho2 Ho 0.10928 0.21856 0.73780 1.00000
  Ho3 Ho 0.11418 0.22836 0.31801 1.00000
  Ho4 Ho 0.89072 0.78144 0.23780 1.00000
  Er1 Er 0.58721 0.17442 0.95661 1.00000
  Er2 Er 0.41279 0.82558 0.45661 1.00000
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