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SmHoCd4

Alexandria ALEX

Alex-ID: agm003741663 · Space group: Pmmm (#47)

Basic Information

Formula
SmHoCd4
Alex-ID
agm003741663
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
148.91
ų
Cell a
3.4285
Å
Cell b
6.0703
Å
Cell c
8.6755
Å
α angle
90.00
°
β angle
90.01
°
γ angle
55.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoCd4
Sm
1.00 · 16.7%
Ho
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-14.8813
eV
Raw total energy
-14.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.3784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

HoCd2 SmCd2

Computed at

2022-04-18 08:53:07.996250

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: agm003741663).

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 agm003741663
data_agm003741663
_cell_length_a     3.42852
_cell_length_b     6.07031
_cell_length_c     8.67549
_cell_angle_alpha  90.00401
_cell_angle_beta   90.00807
_cell_angle_gamma  55.55913
_cell_volume       148.90607
_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 0.50128 0.49730 0.99815 1.00000
  Ho1 Ho 0.00129 0.99727 0.49812 1.00000
  Cd1 Cd 0.50191 0.99722 0.16786 1.00000
  Cd2 Cd 0.50084 0.99737 0.82852 1.00000
  Cd3 Cd 0.00094 0.49736 0.66228 1.00000
  Cd4 Cd 0.00153 0.49721 0.33390 1.00000
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