Mg9Sc11Ag4

Alexandria ALEX

Alex-ID: agm005729348 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Mg9Sc11Ag4

Alex-ID

agm005729348

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

536.92

Å³

Cell a

3.4679

Cell b

12.9716

Cell c

12.9716

α angle

113.06

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg9Sc11Ag4

9.00 · 37.5%

11.00 · 45.8%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0060

eV/atom

Formation energy

-0.1200

eV/atom

Corrected total energy

-98.2834

Raw total energy

-98.2834

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

25.8471

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A4B9C11_8_spg65

Decomposition

Mg2Sc3 MgScAg MgSc

Computed at

2023-07-11 02:27:12.444631

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: agm005729348).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005729348
data_agm005729348
_cell_length_a     3.46794
_cell_length_b     12.97161
_cell_length_c     12.97160
_cell_angle_alpha  113.05547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.91569
_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 0.50000 0.63292 0.14988 1.00000
  Mg2 Mg 0.50000 0.36708 0.85012 1.00000
  Mg3 Mg 0.50000 0.14988 0.63292 1.00000
  Mg4 Mg 0.50000 0.85012 0.36708 1.00000
  Mg5 Mg 0.50000 0.78753 0.93872 1.00000
  Mg6 Mg 0.50000 0.21247 0.06128 1.00000
  Mg7 Mg 0.50000 0.93872 0.78753 1.00000
  Mg8 Mg 0.50000 0.06128 0.21247 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.58677 0.93300 1.00000
  Sc2 Sc 0.00000 0.41323 0.06700 1.00000
  Sc3 Sc 0.00000 0.93300 0.58677 1.00000
  Sc4 Sc 0.00000 0.06700 0.41323 1.00000
  Sc5 Sc 0.00000 0.63787 0.36213 1.00000
  Sc6 Sc 0.00000 0.36213 0.63787 1.00000
  Sc7 Sc 0.00000 0.84191 0.15809 1.00000
  Sc8 Sc 0.00000 0.15809 0.84191 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.00000 0.71258 0.71258 1.00000
  Sc11 Sc 0.00000 0.28742 0.28742 1.00000
  Ag1 Ag 0.50000 0.55074 0.74767 1.00000
  Ag2 Ag 0.50000 0.44926 0.25233 1.00000
  Ag3 Ag 0.50000 0.74767 0.55074 1.00000
  Ag4 Ag 0.50000 0.25233 0.44926 1.00000

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