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TbSm2Dy5Mg

Alexandria ALEX

Alex-ID: agm005163565 · Space group: Cmcm (#63)

Basic Information

Formula
TbSm2Dy5Mg
Alex-ID
agm005163565
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
573.50
ų
Cell a
5.4316
Å
Cell b
10.4138
Å
Cell c
10.5025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2Dy5Mg
Tb
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
10.00 · 55.6%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-75.5725
eV
Raw total energy
-75.5725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
25.0585
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

TbSmMg2 TbDyMg2 SmDyMg2 Tb(SmDy3)2

Computed at

2023-01-16 07:06:44.876700

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: agm005163565).

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 agm005163565
data_agm005163565
_cell_length_a     5.43157
_cell_length_b     10.41382
_cell_length_c     10.50253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.11675
_cell_volume       573.50295
_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 0.79425 0.58851 0.50837 1.00000
  Tb2 Tb 0.20575 0.41149 0.00837 1.00000
  Sm1 Sm 0.88490 0.76979 0.79743 1.00000
  Sm2 Sm 0.11510 0.23020 0.71956 1.00000
  Sm3 Sm 0.11510 0.23021 0.29743 1.00000
  Sm4 Sm 0.88490 0.76980 0.21956 1.00000
  Dy1 Dy 0.38315 0.76630 0.00846 1.00000
  Dy2 Dy 0.71085 0.42170 0.80909 1.00000
  Dy3 Dy 0.49970 0.99940 0.75799 1.00000
  Dy4 Dy 0.28956 0.57912 0.70748 1.00000
  Dy5 Dy 0.98623 0.97247 0.50843 1.00000
  Dy6 Dy 0.61685 0.23370 0.50846 1.00000
  Dy7 Dy 0.28915 0.57830 0.30909 1.00000
  Dy8 Dy 0.50030 0.00060 0.25799 1.00000
  Dy9 Dy 0.71044 0.42088 0.20748 1.00000
  Dy10 Dy 0.01377 0.02753 0.00843 1.00000
  Mg1 Mg 0.59509 0.19017 0.00717 1.00000
  Mg2 Mg 0.40491 0.80983 0.50717 1.00000
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