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Sm6TmMg5

Alexandria ALEX

Alex-ID: agm006114298 · Space group: Cmmm (#65)

Basic Information

Formula
Sm6TmMg5
Alex-ID
agm006114298
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.26
ų
Cell a
5.4671
Å
Cell b
7.7375
Å
Cell c
8.6960
Å
α angle
90.00
°
β angle
108.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TmMg5
Mg
5.00 · 41.7%
Tm
1.00 · 8.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-41.4040
eV
Raw total energy
-41.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6233
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

SmTm2 Sm SmMg

Computed at

2023-08-31 15:51:06.219205

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: agm006114298).

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 agm006114298
data_agm006114298
_cell_length_a     5.46714
_cell_length_b     7.73747
_cell_length_c     8.69599
_cell_angle_alpha  90.00002
_cell_angle_beta   108.29776
_cell_angle_gamma  89.99996
_cell_volume       349.25648
_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
  Mg1 Mg 0.66474 0.49999 0.33453 1.00000
  Mg2 Mg 0.33958 0.99999 0.67526 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66042 0.00001 0.32474 1.00000
  Mg5 Mg 0.33526 0.50001 0.66547 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83237 0.74805 0.66110 1.00000
  Sm2 Sm 0.83237 0.25194 0.66111 1.00000
  Sm3 Sm 0.50000 0.25926 0.99999 1.00000
  Sm4 Sm 0.50000 0.74074 0.00001 1.00000
  Sm5 Sm 0.16763 0.74806 0.33889 1.00000
  Sm6 Sm 0.16763 0.25195 0.33890 1.00000
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