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Mg2B2IrRu5

Alexandria ALEX

Alex-ID: agm005134089 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2B2IrRu5
Alex-ID
agm005134089
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
266.62
ų
Cell a
2.8919
Å
Cell b
9.6018
Å
Cell c
9.6018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2B2IrRu5
Mg
4.00 · 20.0%
B
4.00 · 20.0%
Ir
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.1285
eV/atom
Corrected total energy
-146.1393
eV
Raw total energy
-146.1393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.9682
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Mg3Ir Mg2B4Ru5 Mg2BIr2 Ru

Computed at

2022-07-14 13:33:37.846415

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: agm005134089).

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 agm005134089
data_agm005134089
_cell_length_a     2.89189
_cell_length_b     9.60183
_cell_length_c     9.60183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.61770
_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
  Mg1 Mg 0.00000 0.67653 0.17653 1.00000
  Mg2 Mg 0.00000 0.32347 0.82347 1.00000
  Mg3 Mg 0.00000 0.17653 0.32347 1.00000
  Mg4 Mg 0.00000 0.82347 0.67653 1.00000
  B1 B 0.00000 0.12059 0.62059 1.00000
  B2 B 0.00000 0.87941 0.37941 1.00000
  B3 B 0.00000 0.62059 0.87941 1.00000
  B4 B 0.00000 0.37941 0.12059 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.22093 0.07228 1.00000
  Ru2 Ru 0.50000 0.77907 0.92772 1.00000
  Ru3 Ru 0.50000 0.07228 0.77907 1.00000
  Ru4 Ru 0.50000 0.72093 0.42772 1.00000
  Ru5 Ru 0.50000 0.92772 0.22093 1.00000
  Ru6 Ru 0.50000 0.27907 0.57228 1.00000
  Ru7 Ru 0.50000 0.57228 0.72093 1.00000
  Ru8 Ru 0.50000 0.42772 0.27907 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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