Y(Mg5Ag)2

Alexandria ALEX

Alex-ID: agm017688307 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Y(Mg5Ag)2

Alex-ID

agm017688307

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

573.93

Å³

Cell a

7.6614

Cell b

7.6614

Cell c

9.8743

α angle

90.00

β angle

90.00

γ angle

98.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y(Mg5Ag)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1270

eV/atom

Corrected total energy

-59.5243

Raw total energy

-59.5243

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0709

DOS at Fermi level

10.6409

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Y(Mg5Ag)2

Computed at

2024-12-05 10:40:52

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: agm017688307).

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 agm017688307
data_agm017688307
_cell_length_a     7.66141
_cell_length_b     7.66141
_cell_length_c     9.87434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.01896
_cell_volume       573.92845
_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
  Y1 Y 0.87808 0.12192 0.75000 1.00000
  Y2 Y 0.12192 0.87808 0.25000 1.00000
  Mg1 Mg 0.40127 0.12382 0.75000 1.00000
  Mg2 Mg 0.59873 0.87618 0.25000 1.00000
  Mg3 Mg 0.87618 0.59873 0.75000 1.00000
  Mg4 Mg 0.12382 0.40127 0.25000 1.00000
  Mg5 Mg 0.53307 0.76925 0.75000 1.00000
  Mg6 Mg 0.46693 0.23075 0.25000 1.00000
  Mg7 Mg 0.23075 0.46693 0.75000 1.00000
  Mg8 Mg 0.76925 0.53307 0.25000 1.00000
  Mg9 Mg 0.84039 0.15961 0.40392 1.00000
  Mg10 Mg 0.15961 0.84039 0.90392 1.00000
  Mg11 Mg 0.84039 0.15961 0.09608 1.00000
  Mg12 Mg 0.15961 0.84039 0.59608 1.00000
  Mg13 Mg 0.61783 0.38217 0.93328 1.00000
  Mg14 Mg 0.38217 0.61783 0.43328 1.00000
  Mg15 Mg 0.61783 0.38217 0.56672 1.00000
  Mg16 Mg 0.38217 0.61783 0.06672 1.00000
  Mg17 Mg 0.78411 0.78411 0.00000 1.00000
  Mg18 Mg 0.21589 0.21589 0.50000 1.00000
  Mg19 Mg 0.21589 0.21589 0.00000 1.00000
  Mg20 Mg 0.78411 0.78411 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000

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