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Mg2Sc5Ir2Au

Alexandria ALEX

Alex-ID: agm005142168 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2Sc5Ir2Au
Alex-ID
agm005142168
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
425.31
ų
Cell a
3.5530
Å
Cell b
10.9411
Å
Cell c
10.9411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc5Ir2Au
Mg
4.00 · 20.0%
Sc
10.00 · 50.0%
Ir
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.5929
eV/atom
Corrected total energy
-123.5502
eV
Raw total energy
-123.5502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6567
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

MgSc4Ir3 MgScAu Sc11Ir4 Mg3Au

Computed at

2022-07-14 22:48:26.210483

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: agm005142168).

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 agm005142168
data_agm005142168
_cell_length_a     3.55295
_cell_length_b     10.94108
_cell_length_c     10.94108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.31475
_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 0.00000 0.67295 0.17295 1.00000
  Mg2 Mg 0.00000 0.32705 0.82705 1.00000
  Mg3 Mg 0.00000 0.17295 0.32705 1.00000
  Mg4 Mg 0.00000 0.82705 0.67295 1.00000
  Sc1 Sc 0.50000 0.20120 0.07379 1.00000
  Sc2 Sc 0.50000 0.79880 0.92621 1.00000
  Sc3 Sc 0.50000 0.07379 0.79880 1.00000
  Sc4 Sc 0.50000 0.70120 0.42621 1.00000
  Sc5 Sc 0.50000 0.92621 0.20120 1.00000
  Sc6 Sc 0.50000 0.29880 0.57379 1.00000
  Sc7 Sc 0.50000 0.57379 0.70120 1.00000
  Sc8 Sc 0.50000 0.42621 0.29880 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13055 0.63055 1.00000
  Ir2 Ir 0.00000 0.86945 0.36945 1.00000
  Ir3 Ir 0.00000 0.63055 0.86945 1.00000
  Ir4 Ir 0.00000 0.36945 0.13055 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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