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Y2Mg3Sc

Alexandria ALEX

Alex-ID: agm016807352 · Space group: Cmmm (#65)

Basic Information

Formula
Y2Mg3Sc
Alex-ID
agm016807352
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
312.96
ų
Cell a
8.3400
Å
Cell b
8.3400
Å
Cell c
7.4851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg3Sc
Y
4.00 · 33.3%
Mg
6.00 · 50.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-49.0441
eV
Raw total energy
-49.0441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.7509
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Mg2Sc3 YMg3 YMg

Computed at

2025-04-15 06:48:23

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: agm016807352).

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 agm016807352
data_agm016807352
_cell_length_a     8.33995
_cell_length_b     8.33995
_cell_length_c     7.48514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05033
_cell_volume       312.95624
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.83553 0.16447 0.00000 1.00000
  Y4 Y 0.16447 0.83553 0.00000 1.00000
  Mg1 Mg 0.32994 0.67006 0.26387 1.00000
  Mg2 Mg 0.00000 0.00000 0.73857 1.00000
  Mg3 Mg 0.67006 0.32994 0.73613 1.00000
  Mg4 Mg 0.32994 0.67006 0.73613 1.00000
  Mg5 Mg 0.67006 0.32994 0.26387 1.00000
  Mg6 Mg 0.00000 0.00000 0.26143 1.00000
  Sc1 Sc 0.83325 0.16675 0.50000 1.00000
  Sc2 Sc 0.16675 0.83325 0.50000 1.00000
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