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HEAS Data Platform · Materials Science Database

Mg11(B4Ir9)2

Alexandria ALEX

Alex-ID: agm008293453 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg11(B4Ir9)2
Alex-ID
agm008293453
Elements
3
Sites
74
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
984.45
ų
Cell a
18.2687
Å
Cell b
18.2687
Å
Cell c
2.9497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg11(B4Ir9)2
Mg
22.00 · 29.7%
B
16.00 · 21.6%
Ir
36.00 · 48.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4708
eV/atom
Corrected total energy
-495.7527
eV
Raw total energy
-495.7526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.2215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B11C18_1_spg127

Decomposition

Mg11(B4Ir9)2

Computed at

2024-12-08 04:54:35

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: agm008293453).

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 agm008293453
data_agm008293453
_cell_length_a     18.26871
_cell_length_b     18.26871
_cell_length_c     2.94971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       984.45280
_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 0.68576 0.52889 0.00000 1.00000
  Mg2 Mg 0.31424 0.47111 0.00000 1.00000
  Mg3 Mg 0.47111 0.68576 0.00000 1.00000
  Mg4 Mg 0.81424 0.02889 0.00000 1.00000
  Mg5 Mg 0.52889 0.31424 0.00000 1.00000
  Mg6 Mg 0.18576 0.97111 0.00000 1.00000
  Mg7 Mg 0.02889 0.18576 0.00000 1.00000
  Mg8 Mg 0.97111 0.81424 0.00000 1.00000
  Mg9 Mg 0.21134 0.71134 0.00000 1.00000
  Mg10 Mg 0.78866 0.28866 0.00000 1.00000
  Mg11 Mg 0.28866 0.21134 0.00000 1.00000
  Mg12 Mg 0.71134 0.78866 0.00000 1.00000
  Mg13 Mg 0.66644 0.16644 0.00000 1.00000
  Mg14 Mg 0.33356 0.83356 0.00000 1.00000
  Mg15 Mg 0.83356 0.66644 0.00000 1.00000
  Mg16 Mg 0.16644 0.33356 0.00000 1.00000
  Mg17 Mg 0.55260 0.05260 0.00000 1.00000
  Mg18 Mg 0.44740 0.94740 0.00000 1.00000
  Mg19 Mg 0.94740 0.55260 0.00000 1.00000
  Mg20 Mg 0.05260 0.44740 0.00000 1.00000
  Mg21 Mg 0.50000 0.50000 0.00000 1.00000
  Mg22 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.62675 0.66578 0.00000 1.00000
  B2 B 0.37325 0.33422 0.00000 1.00000
  B3 B 0.33422 0.62675 0.00000 1.00000
  B4 B 0.87325 0.16578 0.00000 1.00000
  B5 B 0.66578 0.37325 0.00000 1.00000
  B6 B 0.12675 0.83422 0.00000 1.00000
  B7 B 0.16578 0.12675 0.00000 1.00000
  B8 B 0.83422 0.87325 0.00000 1.00000
  B9 B 0.54235 0.83206 0.00000 1.00000
  B10 B 0.45765 0.16794 0.00000 1.00000
  B11 B 0.16794 0.54235 0.00000 1.00000
  B12 B 0.95765 0.33206 0.00000 1.00000
  B13 B 0.83206 0.45765 0.00000 1.00000
  B14 B 0.04235 0.66794 0.00000 1.00000
  B15 B 0.33206 0.04235 0.00000 1.00000
  B16 B 0.66794 0.95765 0.00000 1.00000
  Ir1 Ir 0.58871 0.75152 0.50000 1.00000
  Ir2 Ir 0.41129 0.24848 0.50000 1.00000
  Ir3 Ir 0.24848 0.58871 0.50000 1.00000
  Ir4 Ir 0.91129 0.25152 0.50000 1.00000
  Ir5 Ir 0.75152 0.41129 0.50000 1.00000
  Ir6 Ir 0.08871 0.74848 0.50000 1.00000
  Ir7 Ir 0.25152 0.08871 0.50000 1.00000
  Ir8 Ir 0.74848 0.91129 0.50000 1.00000
  Ir9 Ir 0.82260 0.54320 0.50000 1.00000
  Ir10 Ir 0.17740 0.45680 0.50000 1.00000
  Ir11 Ir 0.45680 0.82260 0.50000 1.00000
  Ir12 Ir 0.67740 0.04320 0.50000 1.00000
  Ir13 Ir 0.54320 0.17740 0.50000 1.00000
  Ir14 Ir 0.32260 0.95680 0.50000 1.00000
  Ir15 Ir 0.04320 0.32260 0.50000 1.00000
  Ir16 Ir 0.95680 0.67740 0.50000 1.00000
  Ir17 Ir 0.57104 0.59820 0.50000 1.00000
  Ir18 Ir 0.42896 0.40180 0.50000 1.00000
  Ir19 Ir 0.40180 0.57104 0.50000 1.00000
  Ir20 Ir 0.92896 0.09820 0.50000 1.00000
  Ir21 Ir 0.59820 0.42896 0.50000 1.00000
  Ir22 Ir 0.07104 0.90180 0.50000 1.00000
  Ir23 Ir 0.09820 0.07104 0.50000 1.00000
  Ir24 Ir 0.90180 0.92896 0.50000 1.00000
  Ir25 Ir 0.08752 0.58752 0.50000 1.00000
  Ir26 Ir 0.91248 0.41248 0.50000 1.00000
  Ir27 Ir 0.41248 0.08752 0.50000 1.00000
  Ir28 Ir 0.58752 0.91248 0.50000 1.00000
  Ir29 Ir 0.71238 0.65701 0.50000 1.00000
  Ir30 Ir 0.28762 0.34299 0.50000 1.00000
  Ir31 Ir 0.34299 0.71238 0.50000 1.00000
  Ir32 Ir 0.78762 0.15701 0.50000 1.00000
  Ir33 Ir 0.65701 0.28762 0.50000 1.00000
  Ir34 Ir 0.21238 0.84299 0.50000 1.00000
  Ir35 Ir 0.15701 0.21238 0.50000 1.00000
  Ir36 Ir 0.84299 0.78762 0.50000 1.00000
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