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Sm2Ho

Alexandria ALEX

Alex-ID: agm035186355 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Ho
Alex-ID
agm035186355
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.82
ų
Cell a
8.0425
Å
Cell b
8.0425
Å
Cell c
5.0643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho
Sm
4.00 · 66.7%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-27.9344
eV
Raw total energy
-27.9344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_106_spg11

Decomposition

Sm2Ho7 Sm

Computed at

2025-04-13 17:37:08

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: agm035186355).

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 agm035186355
data_agm035186355
_cell_length_a     8.04250
_cell_length_b     8.04250
_cell_length_c     5.06431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06832
_cell_volume       196.82357
_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 0.50000 1.00000
  Sm2 Sm 0.83274 0.16726 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.16726 0.83274 0.00000 1.00000
  Ho1 Ho 0.33283 0.66717 0.50000 1.00000
  Ho2 Ho 0.66717 0.33283 0.50000 1.00000
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