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Sm(TmMg)2

Alexandria ALEX

Alex-ID: agm034000917 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(TmMg)2
Alex-ID
agm034000917
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.23
ų
Cell a
3.7128
Å
Cell b
3.7128
Å
Cell c
10.5054
Å
α angle
79.83
°
β angle
100.17
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(TmMg)2
Sm
1.00 · 20.0%
Tm
2.00 · 40.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-17.0799
eV
Raw total energy
-17.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8527
Total magnetisation
-0.0066
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Tm2Mg SmMg

Computed at

2025-04-15 01:44:02

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: agm034000917).

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 agm034000917
data_agm034000917
_cell_length_a     3.71279
_cell_length_b     3.71279
_cell_length_c     10.50545
_cell_angle_alpha  79.83477
_cell_angle_beta   100.16523
_cell_angle_gamma  89.97209
_cell_volume       140.22988
_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 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.80620 0.19380 0.11307 1.00000
  Tm2 Tm 0.19380 0.80620 0.88693 1.00000
  Mg1 Mg 0.60059 0.39941 0.69963 1.00000
  Mg2 Mg 0.39941 0.60059 0.30037 1.00000
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