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Tb6SmDy3

Alexandria ALEX

Alex-ID: agm003569792 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb6SmDy3
Alex-ID
agm003569792
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
649.86
ų
Cell a
6.2020
Å
Cell b
10.9866
Å
Cell c
10.9866
Å
α angle
119.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmDy3
Tb
12.00 · 60.0%
Sm
2.00 · 10.0%
Dy
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1506
eV/atom
Corrected total energy
-89.6454
eV
Raw total energy
-89.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
28.2506
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Tb(SmDy3)2 Tb

Computed at

2022-04-01 23:01:21.612488

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: agm003569792).

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 agm003569792
data_agm003569792
_cell_length_a     6.20203
_cell_length_b     10.98662
_cell_length_c     10.98662
_cell_angle_alpha  119.76460
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.85651
_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 0.03662 0.71028 0.61963 1.00000
  Tb2 Tb 0.53662 0.61963 0.71028 1.00000
  Tb3 Tb 0.36623 0.53546 0.95534 1.00000
  Tb4 Tb 0.86623 0.95534 0.53546 1.00000
  Tb5 Tb 0.41043 0.95512 0.04488 1.00000
  Tb6 Tb 0.64161 0.28062 0.71938 1.00000
  Tb7 Tb 0.14161 0.71938 0.28062 1.00000
  Tb8 Tb 0.91043 0.04488 0.95512 1.00000
  Tb9 Tb 0.36623 0.04466 0.46454 1.00000
  Tb10 Tb 0.86623 0.46454 0.04466 1.00000
  Tb11 Tb 0.03662 0.38037 0.28972 1.00000
  Tb12 Tb 0.53662 0.28972 0.38037 1.00000
  Sm1 Sm 0.13883 0.20404 0.79596 1.00000
  Sm2 Sm 0.63883 0.79596 0.20404 1.00000
  Dy1 Dy 0.45879 0.93910 0.71819 1.00000
  Dy2 Dy 0.95879 0.71819 0.93910 1.00000
  Dy3 Dy 0.07122 0.38876 0.61124 1.00000
  Dy4 Dy 0.57122 0.61124 0.38876 1.00000
  Dy5 Dy 0.95879 0.06090 0.28181 1.00000
  Dy6 Dy 0.45879 0.28181 0.06090 1.00000
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