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BaSmMg17

Alexandria ALEX

Alex-ID: agm005770197 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
BaSmMg17
Alex-ID
agm005770197
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
484.33
ų
Cell a
7.9158
Å
Cell b
7.9158
Å
Cell c
7.9158
Å
α angle
82.51
°
β angle
82.51
°
γ angle
82.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmMg17
Ba
1.00 · 5.3%
Sm
1.00 · 5.3%
Mg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-34.7318
eV
Raw total energy
-34.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Sm5Mg41 Ba2Mg17 Mg

Computed at

2023-07-11 16:33:46.479194

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: agm005770197).

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 agm005770197
data_agm005770197
_cell_length_a     7.91580
_cell_length_b     7.91580
_cell_length_c     7.91580
_cell_angle_alpha  82.51101
_cell_angle_beta   82.51100
_cell_angle_gamma  82.51100
_cell_volume       484.32521
_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
  Ba1 Ba 0.66367 0.66367 0.66367 1.00000
  Sm1 Sm 0.32929 0.32929 0.32929 1.00000
  Mg1 Mg 0.29607 0.00389 0.70035 1.00000
  Mg2 Mg 0.70035 0.29607 0.00389 1.00000
  Mg3 Mg 0.00389 0.70035 0.29607 1.00000
  Mg4 Mg 0.29607 0.70035 0.00389 1.00000
  Mg5 Mg 0.00389 0.29607 0.70035 1.00000
  Mg6 Mg 0.70035 0.00389 0.29607 1.00000
  Mg7 Mg 0.34623 0.85259 0.34623 1.00000
  Mg8 Mg 0.34623 0.34623 0.85259 1.00000
  Mg9 Mg 0.85259 0.34623 0.34623 1.00000
  Mg10 Mg 0.64495 0.16634 0.64495 1.00000
  Mg11 Mg 0.64495 0.64495 0.16634 1.00000
  Mg12 Mg 0.16634 0.64495 0.64495 1.00000
  Mg13 Mg 0.99903 0.50157 0.99903 1.00000
  Mg14 Mg 0.99903 0.99903 0.50157 1.00000
  Mg15 Mg 0.50157 0.99903 0.99903 1.00000
  Mg16 Mg 0.90450 0.90450 0.90450 1.00000
  Mg17 Mg 0.10102 0.10102 0.10102 1.00000
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