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SmTm5Mg6

Alexandria ALEX

Alex-ID: agm006114295 · Space group: Cmmm (#65)

Basic Information

Formula
SmTm5Mg6
Alex-ID
agm006114295
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.01
ų
Cell a
5.3346
Å
Cell b
7.5098
Å
Cell c
8.4452
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm5Mg6
Mg
6.00 · 50.0%
Tm
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-37.4173
eV
Raw total energy
-37.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.2342
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm3Mg2 Tm2Mg SmMg3

Computed at

2023-08-31 20:21:01.669156

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: agm006114295).

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 agm006114295
data_agm006114295
_cell_length_a     5.33460
_cell_length_b     7.50979
_cell_length_c     8.44517
_cell_angle_alpha  90.00001
_cell_angle_beta   71.58862
_cell_angle_gamma  90.00002
_cell_volume       321.00996
_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 0.83200 0.74758 0.33600 1.00000
  Mg2 Mg 0.83200 0.25242 0.33600 1.00000
  Mg3 Mg 0.50001 0.25208 1.00000 1.00000
  Mg4 Mg 0.49999 0.74792 0.00000 1.00000
  Mg5 Mg 0.16800 0.74758 0.66400 1.00000
  Mg6 Mg 0.16800 0.25242 0.66400 1.00000
  Tm1 Tm 0.66525 0.50000 0.66949 1.00000
  Tm2 Tm 0.33174 0.00000 0.33652 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66826 1.00000 0.66348 1.00000
  Tm5 Tm 0.33475 0.50000 0.33051 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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