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MgNi2Ir

Alexandria ALEX

Alex-ID: agm004241237 · Space group: Imm2 (#44)

Basic Information

Formula
MgNi2Ir
Alex-ID
agm004241237
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
52.71
ų
Cell a
5.0783
Å
Cell b
5.0783
Å
Cell c
5.0783
Å
α angle
148.32
°
β angle
129.35
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi2Ir
Ir
1.00 · 25.0%
Mg
1.00 · 25.0%
Ni
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-22.3336
eV
Raw total energy
-22.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6853_spg71

Decomposition

Mg2Ni3Ir MgIr3 Ni

Computed at

2023-03-12 20:51:39.285428

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: agm004241237).

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 agm004241237
data_agm004241237
_cell_length_a     5.07831
_cell_length_b     5.07831
_cell_length_c     5.07831
_cell_angle_alpha  148.31533
_cell_angle_beta   129.35225
_cell_angle_gamma  60.98503
_cell_volume       52.71030
_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
  Ir1 Ir 0.51532 0.51532 0.00000 1.00000
  Mg1 Mg 0.24314 0.74314 0.50000 1.00000
  Ni1 Ni 0.98527 0.98527 1.00000 1.00000
  Ni2 Ni 0.75628 0.25628 0.50000 1.00000
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