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Sm3Tm8Mg

Alexandria ALEX

Alex-ID: agm006012425 · Space group: I-42m (#121)

Basic Information

Formula
Sm3Tm8Mg
Alex-ID
agm006012425
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
411.33
ų
Cell a
8.2399
Å
Cell b
8.2399
Å
Cell c
8.2399
Å
α angle
95.16
°
β angle
117.07
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tm8Mg
Sm
3.00 · 25.0%
Tm
8.00 · 66.7%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6400
eV/atom
Formation energy
0.6201
eV/atom
Corrected total energy
-44.0965
eV
Raw total energy
-44.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4903
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

SmTm15 Sm2Tm7 SmMg

Computed at

2023-09-08 10:55:36.907439

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: agm006012425).

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 agm006012425
data_agm006012425
_cell_length_a     8.23988
_cell_length_b     8.23987
_cell_length_c     8.23989
_cell_angle_alpha  95.16343
_cell_angle_beta   117.06505
_cell_angle_gamma  117.06500
_cell_volume       411.33374
_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 0.50000 0.75000 0.25000 1.00000
  Sm2 Sm 0.50000 0.25000 0.75000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.48505 0.23749 0.23749 1.00000
  Tm2 Tm 0.51495 0.75244 0.75244 1.00000
  Tm3 Tm 1.00000 0.76251 0.24756 1.00000
  Tm4 Tm 1.00000 0.24756 0.76251 1.00000
  Tm5 Tm 0.25293 0.37348 0.37348 1.00000
  Tm6 Tm 0.74707 0.12054 0.12054 1.00000
  Tm7 Tm 1.00000 0.62652 0.87946 1.00000
  Tm8 Tm 1.00000 0.87946 0.62652 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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