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Mg6B5Ir11

Alexandria ALEX

Alex-ID: agm008603759 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Mg6B5Ir11
Alex-ID
agm008603759
Elements
3
Sites
22
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
292.34
ų
Cell a
2.9335
Å
Cell b
8.6329
Å
Cell c
11.5435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6B5Ir11
Mg
6.00 · 27.3%
B
5.00 · 22.7%
Ir
11.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4454
eV/atom
Corrected total energy
-150.2254
eV
Raw total energy
-150.2254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
10.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_1_spg25

Decomposition

Mg6B6Ir11 MgIr7 Mg11(B4Ir9)2

Computed at

2024-05-03 13:35:15.022923

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: agm008603759).

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 agm008603759
data_agm008603759
_cell_length_a     2.93354
_cell_length_b     8.63287
_cell_length_c     11.54354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.33847
_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 0.50000 0.34707 0.00000 1.00000
  Mg2 Mg 0.50000 0.65606 0.00000 1.00000
  Mg3 Mg 0.50000 0.99756 0.00000 1.00000
  Mg4 Mg 0.50000 0.50436 0.50000 1.00000
  Mg5 Mg 0.50000 0.99742 0.69879 1.00000
  Mg6 Mg 0.50000 0.99742 0.30121 1.00000
  B1 B 0.50000 0.31931 0.76669 1.00000
  B2 B 0.50000 0.68839 0.75028 1.00000
  B3 B 0.50000 0.68839 0.24972 1.00000
  B4 B 0.50000 0.31931 0.23331 1.00000
  B5 B 0.50000 0.17058 0.50000 1.00000
  Ir1 Ir 0.00000 0.50174 0.80846 1.00000
  Ir2 Ir 0.00000 0.50174 0.19154 1.00000
  Ir3 Ir 0.00000 0.17441 0.85277 1.00000
  Ir4 Ir 0.00000 0.82477 0.85079 1.00000
  Ir5 Ir 0.00000 0.82477 0.14921 1.00000
  Ir6 Ir 0.00000 0.17441 0.14723 1.00000
  Ir7 Ir 0.00000 0.27713 0.62246 1.00000
  Ir8 Ir 0.00000 0.72822 0.61793 1.00000
  Ir9 Ir 0.00000 0.72822 0.38207 1.00000
  Ir10 Ir 0.00000 0.27713 0.37754 1.00000
  Ir11 Ir 0.00000 0.99361 0.50000 1.00000
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