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Mg(BIr)3

Alexandria ALEX

Alex-ID: agm005961172 · Space group: P6_3/m (#176)

Basic Information

Formula
Mg(BIr)3
Alex-ID
agm005961172
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
167.70
ų
Cell a
3.6908
Å
Cell b
7.2429
Å
Cell c
7.2436
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BIr)3
Mg
2.00 · 14.3%
B
6.00 · 42.9%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-99.6444
eV
Raw total energy
-99.6444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_174_spg176

Decomposition

Mg(BIr)2 BIr

Computed at

2023-08-07 18:00:27.231260

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: agm005961172).

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 agm005961172
data_agm005961172
_cell_length_a     3.69078
_cell_length_b     7.24295
_cell_length_c     7.24364
_cell_angle_alpha  119.99605
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.70182
_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 0.25000 0.66669 0.33334 1.00000
  Mg2 Mg 0.75000 0.33331 0.66666 1.00000
  B1 B 0.25000 0.05274 0.44407 1.00000
  B2 B 0.25000 0.55589 0.60872 1.00000
  B3 B 0.25000 0.39133 0.94726 1.00000
  B4 B 0.75000 0.94726 0.55593 1.00000
  B5 B 0.75000 0.44411 0.39128 1.00000
  B6 B 0.75000 0.60867 0.05274 1.00000
  Ir1 Ir 0.25000 0.68176 0.94338 1.00000
  Ir2 Ir 0.25000 0.05665 0.73838 1.00000
  Ir3 Ir 0.25000 0.26165 0.31826 1.00000
  Ir4 Ir 0.75000 0.31824 0.05662 1.00000
  Ir5 Ir 0.75000 0.94335 0.26162 1.00000
  Ir6 Ir 0.75000 0.73835 0.68174 1.00000
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