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Y3Mg7Ir4

Alexandria ALEX

Alex-ID: agm005697391 · Space group: C2/m (#12)

Basic Information

Formula
Y3Mg7Ir4
Alex-ID
agm005697391
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.09
ų
Cell a
4.1774
Å
Cell b
8.2869
Å
Cell c
9.1254
Å
α angle
73.67
°
β angle
76.77
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mg7Ir4
Y
3.00 · 21.4%
Mg
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.4618
eV/atom
Corrected total energy
-72.4609
eV
Raw total energy
-72.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Mg44Ir7 YMgIr Mg3Ir

Computed at

2023-06-29 16:54:02.291353

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: agm005697391).

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 agm005697391
data_agm005697391
_cell_length_a     4.17739
_cell_length_b     8.28692
_cell_length_c     9.12537
_cell_angle_alpha  73.66839
_cell_angle_beta   76.76835
_cell_angle_gamma  75.40131
_cell_volume       289.08802
_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 0.29888 0.18149 0.22074 1.00000
  Y2 Y 0.70112 0.81851 0.77926 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32067 0.84792 0.51074 1.00000
  Mg2 Mg 0.48767 0.23714 0.78752 1.00000
  Mg3 Mg 0.82917 0.41116 0.93050 1.00000
  Mg4 Mg 0.67933 0.15208 0.48926 1.00000
  Mg5 Mg 0.17083 0.58884 0.06950 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51233 0.76286 0.21248 1.00000
  Ir1 Ir 0.66307 0.42862 0.24524 1.00000
  Ir2 Ir 0.33693 0.57138 0.75476 1.00000
  Ir3 Ir 0.88978 0.91192 0.30853 1.00000
  Ir4 Ir 0.11022 0.08808 0.69147 1.00000
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