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Ba3Mg7Ir2

Alexandria ALEX

Alex-ID: agm024981351 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Mg7Ir2
Alex-ID
agm024981351
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.20
ų
Cell a
6.4308
Å
Cell b
6.4308
Å
Cell c
10.1604
Å
α angle
71.05
°
β angle
108.95
°
γ angle
118.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg7Ir2
Ba
3.00 · 25.0%
Mg
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.1476
eV/atom
Corrected total energy
-36.4235
eV
Raw total energy
-36.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0963
eV
DOS at Fermi level
7.8840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_741_spg1

Decomposition

Ba6Ir BaMg2 Mg3Ir

Computed at

2025-05-17 00:42:51

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: agm024981351).

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 agm024981351
data_agm024981351
_cell_length_a     6.43083
_cell_length_b     6.43083
_cell_length_c     10.16037
_cell_angle_alpha  71.05244
_cell_angle_beta   108.94756
_cell_angle_gamma  118.73516
_cell_volume       341.20158
_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 0.50000 1.00000
  Ba2 Ba 0.84918 0.15082 0.05216 1.00000
  Ba3 Ba 0.15082 0.84918 0.94784 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.43128 0.08046 0.28842 1.00000
  Mg3 Mg 0.91954 0.56872 0.28842 1.00000
  Mg4 Mg 0.44355 0.55645 0.33253 1.00000
  Mg5 Mg 0.56872 0.91954 0.71158 1.00000
  Mg6 Mg 0.55645 0.44355 0.66747 1.00000
  Mg7 Mg 0.08046 0.43128 0.71158 1.00000
  Ir1 Ir 0.69703 0.30297 0.50378 1.00000
  Ir2 Ir 0.30297 0.69703 0.49622 1.00000
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