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Sm12Ho3Zn

Alexandria ALEX

Alex-ID: agm005900935 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm12Ho3Zn
Alex-ID
agm005900935
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
510.57
ų
Cell a
5.0179
Å
Cell b
5.0179
Å
Cell c
20.2777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Ho3Zn
Sm
12.00 · 75.0%
Ho
3.00 · 18.8%
Zn
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-71.3885
eV
Raw total energy
-71.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4259
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ho2Zn Sm2Ho7 Sm

Computed at

2023-07-24 04:20:17.742777

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: agm005900935).

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 agm005900935
data_agm005900935
_cell_length_a     5.01785
_cell_length_b     5.01785
_cell_length_c     20.27774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.56999
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.24292 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.75708 1.00000
  Sm5 Sm 0.50000 0.00000 0.11812 1.00000
  Sm6 Sm 0.50000 0.00000 0.37246 1.00000
  Sm7 Sm 0.50000 0.00000 0.62754 1.00000
  Sm8 Sm 0.50000 0.00000 0.88188 1.00000
  Sm9 Sm 0.00000 0.50000 0.11812 1.00000
  Sm10 Sm 0.00000 0.50000 0.37246 1.00000
  Sm11 Sm 0.00000 0.50000 0.62754 1.00000
  Sm12 Sm 0.00000 0.50000 0.88188 1.00000
  Ho1 Ho 0.00000 0.00000 0.24546 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.75454 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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