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Mg29Ir4

Alexandria ALEX

Alex-ID: agm005248174 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Mg29Ir4
Alex-ID
agm005248174
Elements
2
Sites
99
Space group
F-43m (#216)
Crystal system
cubic
Volume
2,026.92
ų
Cell a
14.2053
Å
Cell b
14.2053
Å
Cell c
14.2053
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg29Ir4
Mg
87.00 · 87.9%
Ir
12.00 · 12.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-264.0721
eV
Raw total energy
-264.0721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.6533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B29_0_spg216

Decomposition

Mg29Ir4

Computed at

2023-03-27 08:53:18.002325

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: agm005248174).

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 agm005248174
data_agm005248174
_cell_length_a     14.20530
_cell_length_b     14.20530
_cell_length_c     14.20530
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       2026.91795
_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 0.69290 0.90967 0.90967 1.00000
  Mg2 Mg 0.48776 0.90967 0.69290 1.00000
  Mg3 Mg 0.90967 0.48776 0.90967 1.00000
  Mg4 Mg 0.90967 0.90967 0.48776 1.00000
  Mg5 Mg 0.48776 0.69290 0.90967 1.00000
  Mg6 Mg 0.90967 0.69290 0.48776 1.00000
  Mg7 Mg 0.90967 0.48776 0.69290 1.00000
  Mg8 Mg 0.90967 0.69290 0.90967 1.00000
  Mg9 Mg 0.90967 0.90967 0.69290 1.00000
  Mg10 Mg 0.69290 0.48776 0.90967 1.00000
  Mg11 Mg 0.69290 0.90967 0.48776 1.00000
  Mg12 Mg 0.48776 0.90967 0.90967 1.00000
  Mg13 Mg 0.18190 0.51882 0.51882 1.00000
  Mg14 Mg 0.78047 0.51882 0.18190 1.00000
  Mg15 Mg 0.51882 0.78047 0.51882 1.00000
  Mg16 Mg 0.51882 0.51882 0.78047 1.00000
  Mg17 Mg 0.78047 0.18190 0.51882 1.00000
  Mg18 Mg 0.51882 0.18190 0.78047 1.00000
  Mg19 Mg 0.51882 0.78047 0.18190 1.00000
  Mg20 Mg 0.51882 0.18190 0.51882 1.00000
  Mg21 Mg 0.51882 0.51882 0.18190 1.00000
  Mg22 Mg 0.18190 0.78047 0.51882 1.00000
  Mg23 Mg 0.18190 0.51882 0.78047 1.00000
  Mg24 Mg 0.78047 0.51882 0.51882 1.00000
  Mg25 Mg 0.68059 0.03388 0.03388 1.00000
  Mg26 Mg 0.25165 0.03388 0.68059 1.00000
  Mg27 Mg 0.03388 0.25165 0.03388 1.00000
  Mg28 Mg 0.03388 0.03388 0.25165 1.00000
  Mg29 Mg 0.25165 0.68059 0.03388 1.00000
  Mg30 Mg 0.03388 0.68059 0.25165 1.00000
  Mg31 Mg 0.03388 0.25165 0.68059 1.00000
  Mg32 Mg 0.03388 0.68059 0.03388 1.00000
  Mg33 Mg 0.03388 0.03388 0.68059 1.00000
  Mg34 Mg 0.68059 0.25165 0.03388 1.00000
  Mg35 Mg 0.68059 0.03388 0.25165 1.00000
  Mg36 Mg 0.25165 0.03388 0.03388 1.00000
  Mg37 Mg 0.53520 0.27086 0.27086 1.00000
  Mg38 Mg 0.92308 0.27086 0.53520 1.00000
  Mg39 Mg 0.27086 0.92308 0.27086 1.00000
  Mg40 Mg 0.27086 0.27086 0.92308 1.00000
  Mg41 Mg 0.92308 0.53520 0.27086 1.00000
  Mg42 Mg 0.27086 0.53520 0.92308 1.00000
  Mg43 Mg 0.27086 0.92308 0.53520 1.00000
  Mg44 Mg 0.27086 0.53520 0.27086 1.00000
  Mg45 Mg 0.27086 0.27086 0.53520 1.00000
  Mg46 Mg 0.53520 0.92308 0.27086 1.00000
  Mg47 Mg 0.53520 0.27086 0.92308 1.00000
  Mg48 Mg 0.92308 0.27086 0.27086 1.00000
  Mg49 Mg 0.11668 0.76895 0.76895 1.00000
  Mg50 Mg 0.34541 0.76895 0.11668 1.00000
  Mg51 Mg 0.76895 0.34541 0.76895 1.00000
  Mg52 Mg 0.76895 0.76895 0.34541 1.00000
  Mg53 Mg 0.34541 0.11668 0.76895 1.00000
  Mg54 Mg 0.76895 0.11668 0.34541 1.00000
  Mg55 Mg 0.76895 0.34541 0.11668 1.00000
  Mg56 Mg 0.76895 0.11668 0.76895 1.00000
  Mg57 Mg 0.76895 0.76895 0.11668 1.00000
  Mg58 Mg 0.11668 0.34541 0.76895 1.00000
  Mg59 Mg 0.11668 0.76895 0.34541 1.00000
  Mg60 Mg 0.34541 0.76895 0.76895 1.00000
  Mg61 Mg 0.89287 0.10713 0.89287 1.00000
  Mg62 Mg 0.10713 0.89287 0.89287 1.00000
  Mg63 Mg 0.89287 0.10713 0.10713 1.00000
  Mg64 Mg 0.10713 0.89287 0.10713 1.00000
  Mg65 Mg 0.89287 0.89287 0.10713 1.00000
  Mg66 Mg 0.10713 0.10713 0.89287 1.00000
  Mg67 Mg 0.38375 0.61625 0.38375 1.00000
  Mg68 Mg 0.61625 0.38375 0.38375 1.00000
  Mg69 Mg 0.38375 0.61625 0.61625 1.00000
  Mg70 Mg 0.61625 0.38375 0.61625 1.00000
  Mg71 Mg 0.38375 0.38375 0.61625 1.00000
  Mg72 Mg 0.61625 0.61625 0.38375 1.00000
  Mg73 Mg 0.07052 0.42948 0.07052 1.00000
  Mg74 Mg 0.42948 0.07052 0.07052 1.00000
  Mg75 Mg 0.07052 0.42948 0.42948 1.00000
  Mg76 Mg 0.42948 0.07052 0.42948 1.00000
  Mg77 Mg 0.07052 0.07052 0.42948 1.00000
  Mg78 Mg 0.42948 0.42948 0.07052 1.00000
  Mg79 Mg 0.30154 0.30154 0.30154 1.00000
  Mg80 Mg 0.09539 0.30154 0.30154 1.00000
  Mg81 Mg 0.30154 0.09539 0.30154 1.00000
  Mg82 Mg 0.30154 0.30154 0.09539 1.00000
  Mg83 Mg 0.66483 0.66483 0.66483 1.00000
  Mg84 Mg 0.00551 0.66483 0.66483 1.00000
  Mg85 Mg 0.66483 0.00551 0.66483 1.00000
  Mg86 Mg 0.66483 0.66483 0.00551 1.00000
  Mg87 Mg 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.90074 0.90074 0.90074 1.00000
  Ir2 Ir 0.29777 0.90074 0.90074 1.00000
  Ir3 Ir 0.90074 0.29777 0.90074 1.00000
  Ir4 Ir 0.90074 0.90074 0.29777 1.00000
  Ir5 Ir 0.16745 0.16745 0.16745 1.00000
  Ir6 Ir 0.49765 0.16745 0.16745 1.00000
  Ir7 Ir 0.16745 0.49765 0.16745 1.00000
  Ir8 Ir 0.16745 0.16745 0.49765 1.00000
  Ir9 Ir 0.40463 0.40463 0.40463 1.00000
  Ir10 Ir 0.78611 0.40463 0.40463 1.00000
  Ir11 Ir 0.40463 0.78611 0.40463 1.00000
  Ir12 Ir 0.40463 0.40463 0.78611 1.00000
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