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Sm2Ho2Cd3

Alexandria ALEX

Alex-ID: agm011473732 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ho2Cd3
Alex-ID
agm011473732
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.74
ų
Cell a
14.3434
Å
Cell b
14.3434
Å
Cell c
14.3434
Å
α angle
165.11
°
β angle
165.11
°
γ angle
21.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Cd3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-23.1212
eV
Raw total energy
-23.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.3484
Total magnetisation
0.9714
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Ho3Cd2 SmHoCd SmCd

Computed at

2025-04-17 19:09:19

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: agm011473732).

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 agm011473732
data_agm011473732
_cell_length_a     14.34342
_cell_length_b     14.34342
_cell_length_c     14.34342
_cell_angle_alpha  165.11330
_cell_angle_beta   165.11330
_cell_angle_gamma  21.11306
_cell_volume       194.73868
_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 0.43039 0.43039 1.00000 1.00000
  Sm2 Sm 0.56961 0.56961 0.00000 1.00000
  Ho1 Ho 0.29218 0.29218 1.00000 1.00000
  Ho2 Ho 0.70782 0.70782 0.00000 1.00000
  Cd1 Cd 0.14175 0.14175 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.85825 0.85825 0.00000 1.00000
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