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Sm(MgGe)2

Alexandria ALEX

Alex-ID: agm005963857 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm(MgGe)2
Alex-ID
agm005963857
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.52
ų
Cell a
4.2733
Å
Cell b
4.2733
Å
Cell c
6.6631
Å
α angle
71.34
°
β angle
71.34
°
γ angle
89.94
°

Composition

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

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4895
eV/atom
Corrected total energy
-19.5952
eV
Raw total energy
-19.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Sm4Mg5Ge6 Sm3Ge5 Mg2Ge

Computed at

2023-08-03 21:44:27.583614

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: agm005963857).

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 agm005963857
data_agm005963857
_cell_length_a     4.27330
_cell_length_b     4.27330
_cell_length_c     6.66313
_cell_angle_alpha  71.33962
_cell_angle_beta   71.33961
_cell_angle_gamma  89.94020
_cell_volume       108.52131
_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 0.00000 1.00000
  Mg1 Mg 0.24999 0.75001 0.50000 1.00000
  Mg2 Mg 0.75001 0.24999 0.50000 1.00000
  Ge1 Ge 0.60658 0.60658 0.78849 1.00000
  Ge2 Ge 0.39342 0.39342 0.21151 1.00000
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