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MgSc2Ir3

Alexandria ALEX

Alex-ID: agm034104461 · Space group: Immm (#71)

Basic Information

Formula
MgSc2Ir3
Alex-ID
agm034104461
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.30
ų
Cell a
7.8119
Å
Cell b
7.8119
Å
Cell c
7.8119
Å
α angle
146.37
°
β angle
131.70
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc2Ir3
Mg
2.00 · 16.7%
Sc
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.8215
eV/atom
Corrected total energy
-91.5394
eV
Raw total energy
-91.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1321_spg12

Decomposition

MgScIr2 MgSc3Ir4

Computed at

2025-04-15 06:52:19

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: agm034104461).

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 agm034104461
data_agm034104461
_cell_length_a     7.81187
_cell_length_b     7.81187
_cell_length_c     7.81187
_cell_angle_alpha  146.37050
_cell_angle_beta   131.70442
_cell_angle_gamma  60.13724
_cell_volume       195.29522
_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 0.66600 0.66600 0.00000 1.00000
  Mg2 Mg 0.33400 0.33400 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.82985 0.32985 0.50000 1.00000
  Sc4 Sc 0.17015 0.67015 0.50000 1.00000
  Ir1 Ir 0.24850 0.50000 0.74850 1.00000
  Ir2 Ir 0.75150 0.50000 0.25150 1.00000
  Ir3 Ir 0.58523 0.83393 0.75130 1.00000
  Ir4 Ir 0.91737 0.16607 0.75130 1.00000
  Ir5 Ir 0.08263 0.83393 0.24870 1.00000
  Ir6 Ir 0.41477 0.16607 0.24870 1.00000
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