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Tb7SmCd4

Alexandria ALEX

Alex-ID: agm003666092 · Space group: C2/m (#12)

Basic Information

Formula
Tb7SmCd4
Alex-ID
agm003666092
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.84
ų
Cell a
5.7306
Å
Cell b
9.0426
Å
Cell c
7.9212
Å
α angle
70.05
°
β angle
68.79
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7SmCd4
Tb
7.00 · 58.3%
Sm
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-40.8127
eV
Raw total energy
-40.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.4074
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

TbSmCd Tb2Cd

Computed at

2022-04-08 17:20:05.610267

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: agm003666092).

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 agm003666092
data_agm003666092
_cell_length_a     5.73057
_cell_length_b     9.04258
_cell_length_c     7.92123
_cell_angle_alpha  70.04847
_cell_angle_beta   68.79401
_cell_angle_gamma  71.52651
_cell_volume       350.83647
_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 0.79486 0.88012 0.53017 1.00000
  Tb2 Tb 0.20514 0.11988 0.46983 1.00000
  Tb3 Tb 0.07103 0.58731 0.27063 1.00000
  Tb4 Tb 0.92897 0.41269 0.72937 1.00000
  Tb5 Tb 0.26310 0.69257 0.78122 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.73690 0.30743 0.21878 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54143 0.28768 0.62946 1.00000
  Cd2 Cd 0.45857 0.71232 0.37054 1.00000
  Cd3 Cd 0.68177 0.65864 0.97782 1.00000
  Cd4 Cd 0.31823 0.34136 0.02218 1.00000
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