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MgSc5Ir6

Alexandria ALEX

Alex-ID: agm006108751 · Space group: Immm (#71)

Basic Information

Formula
MgSc5Ir6
Alex-ID
agm006108751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.39
ų
Cell a
4.5642
Å
Cell b
6.3614
Å
Cell c
7.8749
Å
α angle
113.82
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc5Ir6
Sc
5.00 · 41.7%
Mg
1.00 · 8.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9324
eV/atom
Corrected total energy
-97.6072
eV
Raw total energy
-97.6072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

MgSc5Ir6

Computed at

2023-09-01 03:31:56.001734

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: agm006108751).

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 agm006108751
data_agm006108751
_cell_length_a     4.56415
_cell_length_b     6.36137
_cell_length_c     7.87490
_cell_angle_alpha  113.82303
_cell_angle_beta   106.84640
_cell_angle_gamma  89.99779
_cell_volume       198.38877
_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
  Sc1 Sc 0.66288 0.16288 0.32576 1.00000
  Sc2 Sc 0.33287 0.33287 0.66574 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.66713 0.66713 0.33426 1.00000
  Sc5 Sc 0.33712 0.83712 0.67424 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83257 0.58160 0.66514 1.00000
  Ir2 Ir 0.83257 0.08354 0.66514 1.00000
  Ir3 Ir 0.49999 0.74760 1.00000 1.00000
  Ir4 Ir 0.50001 0.25240 0.00000 1.00000
  Ir5 Ir 0.16743 0.91646 0.33486 1.00000
  Ir6 Ir 0.16743 0.41840 0.33486 1.00000
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