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BaMg2(SnIr)2

Alexandria ALEX

Alex-ID: agm024209581 · Space group: R-3m (#166)

Basic Information

Formula
BaMg2(SnIr)2
Alex-ID
agm024209581
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.71
ų
Cell a
4.5962
Å
Cell b
4.5962
Å
Cell c
9.6506
Å
α angle
76.19
°
β angle
103.81
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2(SnIr)2
Ba
1.00 · 14.3%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.4337
eV/atom
Corrected total energy
-33.8757
eV
Raw total energy
-33.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.4688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

Mg2SnIr3 Mg2SnIr BaSn

Computed at

2025-05-19 11:47:09

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: agm024209581).

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 agm024209581
data_agm024209581
_cell_length_a     4.59622
_cell_length_b     4.59622
_cell_length_c     9.65063
_cell_angle_alpha  76.19470
_cell_angle_beta   103.80530
_cell_angle_gamma  120.00955
_cell_volume       169.70822
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.13931 0.86069 0.41813 1.00000
  Mg2 Mg 0.86069 0.13931 0.58187 1.00000
  Sn1 Sn 0.42193 0.57807 0.26579 1.00000
  Sn2 Sn 0.57807 0.42193 0.73421 1.00000
  Ir1 Ir 0.23682 0.76318 0.71047 1.00000
  Ir2 Ir 0.76318 0.23682 0.28953 1.00000
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