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Tb12Sm5Dy2

Alexandria ALEX

Alex-ID: agm005663163 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Sm5Dy2
Alex-ID
agm005663163
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
621.29
ų
Cell a
6.3048
Å
Cell b
9.0438
Å
Cell c
13.8957
Å
α angle
127.62
°
β angle
95.02
°
γ angle
91.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Sm5Dy2
Tb
12.00 · 63.2%
Sm
5.00 · 26.3%
Dy
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-87.1725
eV
Raw total energy
-87.1725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_343_spg2

Decomposition

Tb5Sm Tb(SmDy3)2 Tb2Sm

Computed at

2023-06-26 09:40:25.741659

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: agm005663163).

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 agm005663163
data_agm005663163
_cell_length_a     6.30477
_cell_length_b     9.04381
_cell_length_c     13.89571
_cell_angle_alpha  127.61770
_cell_angle_beta   95.01679
_cell_angle_gamma  91.98759
_cell_volume       621.28940
_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 0.98439 0.11210 0.27084 1.00000
  Tb2 Tb 0.07435 0.78548 0.95086 1.00000
  Tb3 Tb 0.60258 0.72910 0.05518 1.00000
  Tb4 Tb 0.18237 0.54624 0.34120 1.00000
  Tb5 Tb 0.64812 0.60586 0.24922 1.00000
  Tb6 Tb 0.50438 0.93744 0.61242 1.00000
  Tb7 Tb 0.49562 0.06256 0.38758 1.00000
  Tb8 Tb 0.81763 0.45376 0.65880 1.00000
  Tb9 Tb 0.35188 0.39414 0.75078 1.00000
  Tb10 Tb 0.92565 0.21452 0.04914 1.00000
  Tb11 Tb 0.39742 0.27090 0.94482 1.00000
  Tb12 Tb 0.01561 0.88790 0.72916 1.00000
  Sm1 Sm 0.27515 0.50096 0.55672 1.00000
  Sm2 Sm 0.12485 0.66966 0.15511 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.87515 0.33034 0.84489 1.00000
  Sm5 Sm 0.72485 0.49904 0.44328 1.00000
  Dy1 Dy 0.54493 0.83998 0.84398 1.00000
  Dy2 Dy 0.45507 0.16002 0.15602 1.00000
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