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TbSm2(DyHg)2

Alexandria ALEX

Alex-ID: agm024195901 · Space group: C2/m (#12)

Basic Information

Formula
TbSm2(DyHg)2
Alex-ID
agm024195901
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.46
ų
Cell a
6.7018
Å
Cell b
6.7018
Å
Cell c
8.6384
Å
α angle
81.12
°
β angle
98.88
°
γ angle
147.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2(DyHg)2
Tb
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-25.7882
eV
Raw total energy
-25.7882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4148
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Sm2Hg TbDyHg Dy2Hg Tb(SmDy3)2

Computed at

2025-05-08 13:15:28

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: agm024195901).

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 agm024195901
data_agm024195901
_cell_length_a     6.70181
_cell_length_b     6.70181
_cell_length_c     8.63838
_cell_angle_alpha  81.11950
_cell_angle_beta   98.88050
_cell_angle_gamma  147.72989
_cell_volume       204.45809
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25610 0.74390 0.83120 1.00000
  Sm2 Sm 0.74390 0.25610 0.16880 1.00000
  Dy1 Dy 0.87180 0.12820 0.55459 1.00000
  Dy2 Dy 0.12820 0.87180 0.44541 1.00000
  Hg1 Hg 0.45023 0.54977 0.26890 1.00000
  Hg2 Hg 0.54977 0.45023 0.73110 1.00000
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