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Tb2Sm(MgCd)2

Alexandria ALEX

Alex-ID: agm004548972 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sm(MgCd)2
Alex-ID
agm004548972
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.66
ų
Cell a
5.0476
Å
Cell b
5.0476
Å
Cell c
9.0761
Å
α angle
73.85
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(MgCd)2
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%
Mg
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-19.7270
eV
Raw total energy
-19.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Tb3MgCd2 Sm6Mg5Cd Sm2(MgCd)3 SmMg3

Computed at

2022-06-22 06:58:53.409367

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: agm004548972).

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 agm004548972
data_agm004548972
_cell_length_a     5.04760
_cell_length_b     5.04760
_cell_length_c     9.07613
_cell_angle_alpha  73.85494
_cell_angle_beta   73.85494
_cell_angle_gamma  60.00000
_cell_volume       189.65909
_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 0.12831 0.12831 0.61508 1.00000
  Tb2 Tb 0.87169 0.87169 0.38492 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.73405 0.73405 0.79784 1.00000
  Mg2 Mg 0.26595 0.26595 0.20216 1.00000
  Cd1 Cd 0.59676 0.59676 0.20972 1.00000
  Cd2 Cd 0.40324 0.40324 0.79028 1.00000
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