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Sm5Ho2Mg5

Alexandria ALEX

Alex-ID: agm005653939 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Ho2Mg5
Alex-ID
agm005653939
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.10
ų
Cell a
3.6764
Å
Cell b
8.7423
Å
Cell c
11.8152
Å
α angle
71.32
°
β angle
81.05
°
γ angle
77.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ho2Mg5
Sm
5.00 · 41.7%
Ho
2.00 · 16.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-41.1812
eV
Raw total energy
-41.1812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_88_spg12

Decomposition

SmHo5 Ho2Mg SmMg

Computed at

2023-06-19 03:25:11.540570

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: agm005653939).

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 agm005653939
data_agm005653939
_cell_length_a     3.67638
_cell_length_b     8.74227
_cell_length_c     11.81523
_cell_angle_alpha  71.32402
_cell_angle_beta   81.04968
_cell_angle_gamma  77.86214
_cell_volume       350.10241
_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 0.50000 1.00000
  Sm2 Sm 0.33201 0.31173 0.02425 1.00000
  Sm3 Sm 0.44066 0.87401 0.24467 1.00000
  Sm4 Sm 0.55934 0.12599 0.75533 1.00000
  Sm5 Sm 0.66799 0.68827 0.97575 1.00000
  Ho1 Ho 0.88153 0.47787 0.75908 1.00000
  Ho2 Ho 0.11847 0.52213 0.24092 1.00000
  Mg1 Mg 0.82787 0.84347 0.50080 1.00000
  Mg2 Mg 0.23301 0.81381 0.72017 1.00000
  Mg3 Mg 0.76699 0.18619 0.27983 1.00000
  Mg4 Mg 0.17213 0.15653 0.49920 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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