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Y3Mg2

Alexandria ALEX

Alex-ID: agm005505480 · Space group: Fdd2 (#43)

Basic Information

Formula
Y3Mg2
Alex-ID
agm005505480
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
289.05
ų
Cell a
9.9660
Å
Cell b
8.7388
Å
Cell c
6.4939
Å
α angle
80.25
°
β angle
59.79
°
γ angle
39.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mg2
Y
6.00 · 60.0%
Mg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-45.0782
eV
Raw total energy
-45.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.7439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Y2Mg YMg

Computed at

2023-03-20 07:17:32.905470

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: agm005505480).

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 agm005505480
data_agm005505480
_cell_length_a     9.96596
_cell_length_b     8.73876
_cell_length_c     6.49394
_cell_angle_alpha  80.25200
_cell_angle_beta   59.79162
_cell_angle_gamma  39.95638
_cell_volume       289.04649
_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 0.35041 0.44883 0.72889 1.00000
  Y2 Y 0.47187 0.72889 0.44883 1.00000
  Y3 Y 0.80117 0.89959 0.77813 1.00000
  Y4 Y 0.52111 0.77813 0.89959 1.00000
  Y5 Y 0.92015 0.07985 0.07985 1.00000
  Y6 Y 0.17015 0.32985 0.32985 1.00000
  Mg1 Mg 0.35509 0.55125 0.19118 1.00000
  Mg2 Mg 0.90249 0.19118 0.55125 1.00000
  Mg3 Mg 0.69875 0.89491 0.34751 1.00000
  Mg4 Mg 0.05882 0.34751 0.89491 1.00000
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