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Sm3TmMg

Alexandria ALEX

Alex-ID: agm005756837 · Space group: C2/m (#12)

Basic Information

Formula
Sm3TmMg
Alex-ID
agm005756837
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.62
ų
Cell a
3.5205
Å
Cell b
8.5067
Å
Cell c
11.3589
Å
α angle
108.31
°
β angle
98.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TmMg
Sm
6.00 · 60.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-39.8053
eV
Raw total energy
-39.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
14.8619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

SmTm2 Sm SmMg

Computed at

2023-07-04 17:54:50.837419

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: agm005756837).

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 agm005756837
data_agm005756837
_cell_length_a     3.52050
_cell_length_b     8.50671
_cell_length_c     11.35891
_cell_angle_alpha  108.31062
_cell_angle_beta   98.91485
_cell_angle_gamma  90.00000
_cell_volume       318.61980
_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 0.01707 0.22273 0.03414 1.00000
  Sm2 Sm 0.98293 0.77727 0.96586 1.00000
  Sm3 Sm 0.37835 0.95977 0.75670 1.00000
  Sm4 Sm 0.62165 0.04023 0.24330 1.00000
  Sm5 Sm 0.17686 0.44156 0.35371 1.00000
  Sm6 Sm 0.82314 0.55844 0.64629 1.00000
  Tm1 Tm 0.73364 0.81935 0.46729 1.00000
  Tm2 Tm 0.26636 0.18065 0.53271 1.00000
  Mg1 Mg 0.57632 0.59924 0.15264 1.00000
  Mg2 Mg 0.42368 0.40076 0.84736 1.00000
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