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Sm4Tm2Mg

Alexandria ALEX

Alex-ID: agm003449147 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Tm2Mg
Alex-ID
agm003449147
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.24
ų
Cell a
3.4845
Å
Cell b
8.6300
Å
Cell c
8.5561
Å
α angle
116.49
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tm2Mg
Sm
4.00 · 57.1%
Tm
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
0.0905
eV/atom
Corrected total energy
-28.7984
eV
Raw total energy
-28.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
10.0010
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

SmTm2 Sm SmMg

Computed at

2022-02-18 01:01:40.565604

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: agm003449147).

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 agm003449147
data_agm003449147
_cell_length_a     3.48454
_cell_length_b     8.62997
_cell_length_c     8.55609
_cell_angle_alpha  116.49183
_cell_angle_beta   101.74928
_cell_angle_gamma  90.00000
_cell_volume       224.23882
_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 0.91761 0.29609 0.83522 1.00000
  Sm2 Sm 0.08239 0.70391 0.16478 1.00000
  Sm3 Sm 0.63505 0.39916 0.27010 1.00000
  Sm4 Sm 0.36495 0.60084 0.72990 1.00000
  Tm1 Tm 0.78104 0.85963 0.56208 1.00000
  Tm2 Tm 0.21896 0.14037 0.43792 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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