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Sm5(Ho6Hg)2

Alexandria ALEX

Alex-ID: agm003372250 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(Ho6Hg)2
Alex-ID
agm003372250
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
607.61
ų
Cell a
8.5891
Å
Cell b
11.6135
Å
Cell c
8.6305
Å
α angle
127.17
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Ho6Hg)2
Sm
5.00 · 26.3%
Ho
12.00 · 63.2%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-77.7011
eV
Raw total energy
-77.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6161
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_91_spg12

Decomposition

Sm2Ho7 Ho2Hg Sm

Computed at

2022-02-08 10:36:22.979015

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: agm003372250).

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 agm003372250
data_agm003372250
_cell_length_a     8.58914
_cell_length_b     11.61349
_cell_length_c     8.63055
_cell_angle_alpha  127.17457
_cell_angle_beta   90.00000
_cell_angle_gamma  111.70277
_cell_volume       607.61337
_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 0.28935 0.57870 0.55994 1.00000
  Sm2 Sm 0.29272 0.58543 0.11319 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.70728 0.41457 0.88681 1.00000
  Sm5 Sm 0.71065 0.42130 0.44006 1.00000
  Ho1 Ho 0.06594 0.13187 0.22547 1.00000
  Ho2 Ho 0.07660 0.74732 0.01360 1.00000
  Ho3 Ho 0.67073 0.74732 0.01360 1.00000
  Ho4 Ho 0.02705 0.66470 0.36198 1.00000
  Ho5 Ho 0.63766 0.66470 0.36198 1.00000
  Ho6 Ho 0.47798 0.95597 0.64868 1.00000
  Ho7 Ho 0.52202 0.04403 0.35132 1.00000
  Ho8 Ho 0.97295 0.33530 0.63802 1.00000
  Ho9 Ho 0.36234 0.33530 0.63802 1.00000
  Ho10 Ho 0.92340 0.25268 0.98640 1.00000
  Ho11 Ho 0.32927 0.25268 0.98640 1.00000
  Ho12 Ho 0.93406 0.86813 0.77453 1.00000
  Hg1 Hg 0.66894 0.00000 1.00000 1.00000
  Hg2 Hg 0.33106 1.00000 0.00000 1.00000
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