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Mg8Zr3Sc2

Alexandria ALEX

Alex-ID: agm010249472 · Space group: P-1 (#2)

Basic Information

Formula
Mg8Zr3Sc2
Alex-ID
agm010249472
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.71
ų
Cell a
5.5444
Å
Cell b
7.0766
Å
Cell c
8.4685
Å
α angle
73.96
°
β angle
72.15
°
γ angle
74.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Zr3Sc2
Mg
8.00 · 61.5%
Zr
3.00 · 23.1%
Sc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-50.6507
eV
Raw total energy
-50.6507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
13.4501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_201_spg12

Decomposition

Mg2Zr Mg2ZrSc Mg

Computed at

2024-07-10 11:19:22.456898

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: agm010249472).

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 agm010249472
data_agm010249472
_cell_length_a     5.54439
_cell_length_b     7.07664
_cell_length_c     8.46850
_cell_angle_alpha  73.96024
_cell_angle_beta   72.15475
_cell_angle_gamma  74.37114
_cell_volume       297.70675
_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 0.23546 0.61529 0.45917 1.00000
  Mg2 Mg 0.76454 0.38471 0.54083 1.00000
  Mg3 Mg 0.15860 0.07573 0.31073 1.00000
  Mg4 Mg 0.84140 0.92427 0.68927 1.00000
  Mg5 Mg 0.08249 0.53594 0.15845 1.00000
  Mg6 Mg 0.30430 0.15412 0.62017 1.00000
  Mg7 Mg 0.69570 0.84588 0.37983 1.00000
  Mg8 Mg 0.91751 0.46406 0.84155 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.46096 0.21748 0.92971 1.00000
  Zr3 Zr 0.53904 0.78252 0.07029 1.00000
  Sc1 Sc 0.62683 0.31045 0.21817 1.00000
  Sc2 Sc 0.37317 0.68955 0.78183 1.00000
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