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Y2MgB2Ir5

Alexandria ALEX

Alex-ID: agm005135446 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2MgB2Ir5
Alex-ID
agm005135446
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
298.84
ų
Cell a
3.1232
Å
Cell b
9.7818
Å
Cell c
9.7818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgB2Ir5
Y
4.00 · 20.0%
Mg
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.6805
eV/atom
Corrected total energy
-157.9707
eV
Raw total energy
-157.9707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3226
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Y2B4Ir5 YMgIr YIr2 Mg2BIr2

Computed at

2022-07-14 13:34:49.000100

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: agm005135446).

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 agm005135446
data_agm005135446
_cell_length_a     3.12320
_cell_length_b     9.78177
_cell_length_c     9.78177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.83691
_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
  Y1 Y 0.00000 0.67822 0.17822 1.00000
  Y2 Y 0.00000 0.32178 0.82178 1.00000
  Y3 Y 0.00000 0.17822 0.32178 1.00000
  Y4 Y 0.00000 0.82178 0.67822 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12161 0.62161 1.00000
  B2 B 0.00000 0.87839 0.37839 1.00000
  B3 B 0.00000 0.62161 0.87839 1.00000
  B4 B 0.00000 0.37839 0.12161 1.00000
  Ir1 Ir 0.50000 0.22415 0.06800 1.00000
  Ir2 Ir 0.50000 0.77585 0.93200 1.00000
  Ir3 Ir 0.50000 0.06800 0.77585 1.00000
  Ir4 Ir 0.50000 0.72415 0.43200 1.00000
  Ir5 Ir 0.50000 0.93200 0.22415 1.00000
  Ir6 Ir 0.50000 0.27585 0.56800 1.00000
  Ir7 Ir 0.50000 0.56800 0.72415 1.00000
  Ir8 Ir 0.50000 0.43200 0.27585 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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