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Tb9Sm4Dy11

Alexandria ALEX

Alex-ID: agm005751485 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb9Sm4Dy11
Alex-ID
agm005751485
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
774.97
ų
Cell a
3.6847
Å
Cell b
15.1047
Å
Cell c
15.1047
Å
α angle
112.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Sm4Dy11
Tb
9.00 · 37.5%
Sm
4.00 · 16.7%
Dy
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-109.8594
eV
Raw total energy
-109.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
30.1510
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb5Sm Tb(SmDy3)2 Tb

Computed at

2023-07-11 07:49:34.395947

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: agm005751485).

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 agm005751485
data_agm005751485
_cell_length_a     3.68469
_cell_length_b     15.10469
_cell_length_c     15.10469
_cell_angle_alpha  112.80118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       774.97317
_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 0.50000 0.63349 0.16279 1.00000
  Tb2 Tb 0.50000 0.36651 0.83721 1.00000
  Tb3 Tb 0.50000 0.16279 0.63349 1.00000
  Tb4 Tb 0.50000 0.83721 0.36651 1.00000
  Tb5 Tb 0.50000 0.78740 0.93326 1.00000
  Tb6 Tb 0.50000 0.21260 0.06674 1.00000
  Tb7 Tb 0.50000 0.93326 0.78740 1.00000
  Tb8 Tb 0.50000 0.06674 0.21260 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.55393 0.75518 1.00000
  Sm2 Sm 0.50000 0.44607 0.24482 1.00000
  Sm3 Sm 0.50000 0.75518 0.55393 1.00000
  Sm4 Sm 0.50000 0.24482 0.44607 1.00000
  Dy1 Dy 0.00000 0.59295 0.95505 1.00000
  Dy2 Dy 0.00000 0.40705 0.04495 1.00000
  Dy3 Dy 0.00000 0.95505 0.59295 1.00000
  Dy4 Dy 0.00000 0.04495 0.40705 1.00000
  Dy5 Dy 0.00000 0.63445 0.36555 1.00000
  Dy6 Dy 0.00000 0.36555 0.63445 1.00000
  Dy7 Dy 0.00000 0.84063 0.15937 1.00000
  Dy8 Dy 0.00000 0.15937 0.84063 1.00000
  Dy9 Dy 0.00000 0.00000 0.00000 1.00000
  Dy10 Dy 0.00000 0.71058 0.71058 1.00000
  Dy11 Dy 0.00000 0.28942 0.28942 1.00000
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