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Sm6Ho5Mg2

Alexandria ALEX

Alex-ID: agm005658451 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm6Ho5Mg2
Alex-ID
agm005658451
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
837.53
ų
Cell a
3.5318
Å
Cell b
10.4401
Å
Cell c
22.7144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ho5Mg2
Sm
12.00 · 46.2%
Ho
10.00 · 38.5%
Mg
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-105.2850
eV
Raw total energy
-105.2850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
43.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Sm2Ho7 Sm SmMg

Computed at

2023-06-20 03:51:52.576147

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: agm005658451).

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 agm005658451
data_agm005658451
_cell_length_a     3.53178
_cell_length_b     10.44013
_cell_length_c     22.71443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.53215
_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 0.14457 0.38263 1.00000
  Sm2 Sm 0.00000 0.85543 0.61737 1.00000
  Sm3 Sm 0.00000 0.64457 0.11737 1.00000
  Sm4 Sm 0.00000 0.35543 0.88263 1.00000
  Sm5 Sm 0.50000 0.33038 0.13359 1.00000
  Sm6 Sm 0.50000 0.66962 0.86641 1.00000
  Sm7 Sm 0.50000 0.83038 0.36641 1.00000
  Sm8 Sm 0.50000 0.16962 0.63359 1.00000
  Sm9 Sm 0.00000 0.51823 0.38696 1.00000
  Sm10 Sm 0.00000 0.48177 0.61304 1.00000
  Sm11 Sm 0.00000 0.01823 0.11304 1.00000
  Sm12 Sm 0.00000 0.98177 0.88696 1.00000
  Ho1 Ho 0.50000 0.33449 0.49425 1.00000
  Ho2 Ho 0.50000 0.66551 0.50575 1.00000
  Ho3 Ho 0.50000 0.83449 0.00575 1.00000
  Ho4 Ho 0.50000 0.16551 0.99425 1.00000
  Ho5 Ho 0.50000 0.58080 0.25056 1.00000
  Ho6 Ho 0.50000 0.41920 0.74944 1.00000
  Ho7 Ho 0.50000 0.08080 0.24944 1.00000
  Ho8 Ho 0.50000 0.91920 0.75056 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.33091 0.26133 1.00000
  Mg2 Mg 0.00000 0.66909 0.73867 1.00000
  Mg3 Mg 0.00000 0.83091 0.23867 1.00000
  Mg4 Mg 0.00000 0.16909 0.76133 1.00000
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