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SmHo7Cd4

Alexandria ALEX

Alex-ID: agm003666090 · Space group: C2/m (#12)

Basic Information

Formula
SmHo7Cd4
Alex-ID
agm003666090
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.37
ų
Cell a
5.6900
Å
Cell b
8.9815
Å
Cell c
7.8633
Å
α angle
69.99
°
β angle
68.79
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo7Cd4
Sm
1.00 · 8.3%
Ho
7.00 · 58.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2324
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-40.2773
eV
Raw total energy
-40.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
14.0491
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

SmHoCd Ho2Cd

Computed at

2022-04-08 17:22:04.910756

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: agm003666090).

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 agm003666090
data_agm003666090
_cell_length_a     5.69004
_cell_length_b     8.98149
_cell_length_c     7.86330
_cell_angle_alpha  69.99333
_cell_angle_beta   68.78861
_cell_angle_gamma  71.53260
_cell_volume       343.37311
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.79399 0.88020 0.53181 1.00000
  Ho2 Ho 0.20601 0.11980 0.46819 1.00000
  Ho3 Ho 0.07165 0.58620 0.27051 1.00000
  Ho4 Ho 0.92835 0.41380 0.72949 1.00000
  Ho5 Ho 0.26257 0.69298 0.78189 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.73743 0.30702 0.21811 1.00000
  Cd1 Cd 0.54178 0.28786 0.62859 1.00000
  Cd2 Cd 0.45822 0.71214 0.37141 1.00000
  Cd3 Cd 0.68179 0.65910 0.97732 1.00000
  Cd4 Cd 0.31821 0.34090 0.02268 1.00000
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