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Tb2Sm2DyMg2

Alexandria ALEX

Alex-ID: agm004554005 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sm2DyMg2
Alex-ID
agm004554005
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.96
ų
Cell a
5.4810
Å
Cell b
5.4810
Å
Cell c
8.6685
Å
α angle
71.57
°
β angle
71.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2DyMg2
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-26.6108
eV
Raw total energy
-26.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

TbSm2Mg3 Tb5Sm Tb2Sm Tb(SmDy3)2

Computed at

2022-06-22 07:10:48.162812

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: agm004554005).

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 agm004554005
data_agm004554005
_cell_length_a     5.48102
_cell_length_b     5.48102
_cell_length_c     8.66853
_cell_angle_alpha  71.57005
_cell_angle_beta   71.57005
_cell_angle_gamma  60.00000
_cell_volume       209.96315
_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 0.57371 0.57371 0.27887 1.00000
  Tb2 Tb 0.42629 0.42629 0.72113 1.00000
  Sm1 Sm 0.15555 0.15555 0.53336 1.00000
  Sm2 Sm 0.84445 0.84445 0.46664 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.70981 0.70981 0.87056 1.00000
  Mg2 Mg 0.29019 0.29019 0.12944 1.00000
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