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Sm5(Ho6Mg)2

Alexandria ALEX

Alex-ID: agm003371709 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(Ho6Mg)2
Alex-ID
agm003371709
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.88
ų
Cell a
9.2096
Å
Cell b
9.0190
Å
Cell c
8.3885
Å
α angle
91.32
°
β angle
90.00
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Ho6Mg)2
Sm
5.00 · 26.3%
Ho
12.00 · 63.2%
Mg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-79.8961
eV
Raw total energy
-79.8961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

SmHo5 Sm2Ho7 SmMg

Computed at

2022-02-07 04:36:32.150824

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: agm003371709).

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 agm003371709
data_agm003371709
_cell_length_a     9.20959
_cell_length_b     9.01895
_cell_length_c     8.38851
_cell_angle_alpha  91.32227
_cell_angle_beta   90.00000
_cell_angle_gamma  120.70169
_cell_volume       598.88120
_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 0.23319 0.46638 0.57370 1.00000
  Sm2 Sm 0.29442 0.58883 0.98157 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.70558 0.41117 0.01843 1.00000
  Sm5 Sm 0.76681 0.53362 0.42630 1.00000
  Ho1 Ho 0.92232 0.84463 0.12062 1.00000
  Ho2 Ho 0.03524 0.70748 0.76050 1.00000
  Ho3 Ho 0.67224 0.70748 0.76050 1.00000
  Ho4 Ho 0.18140 0.74589 0.32619 1.00000
  Ho5 Ho 0.56449 0.74589 0.32619 1.00000
  Ho6 Ho 0.44300 0.88601 0.66644 1.00000
  Ho7 Ho 0.55700 0.11399 0.33356 1.00000
  Ho8 Ho 0.81860 0.25411 0.67381 1.00000
  Ho9 Ho 0.43551 0.25411 0.67381 1.00000
  Ho10 Ho 0.96476 0.29252 0.23950 1.00000
  Ho11 Ho 0.32776 0.29252 0.23950 1.00000
  Ho12 Ho 0.07768 0.15537 0.87938 1.00000
  Mg1 Mg 0.66751 1.00000 1.00000 1.00000
  Mg2 Mg 0.33249 0.00000 0.00000 1.00000
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