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Mg2Zr4Sc

Alexandria ALEX

Alex-ID: agm005904048 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2Zr4Sc
Alex-ID
agm005904048
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.39
ų
Cell a
3.1063
Å
Cell b
3.0948
Å
Cell c
17.2736
Å
α angle
90.00
°
β angle
95.13
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zr4Sc
Mg
2.00 · 28.6%
Zr
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-43.3822
eV
Raw total energy
-43.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Mg3Zr4 Mg2ZrSc Zr5Sc

Computed at

2023-10-19 10:48:58

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: agm005904048).

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 agm005904048
data_agm005904048
_cell_length_a     3.10629
_cell_length_b     3.09477
_cell_length_c     17.27365
_cell_angle_alpha  90.00397
_cell_angle_beta   95.13352
_cell_angle_gamma  89.99466
_cell_volume       165.38958
_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 0.79259 0.49991 0.57945 1.00000
  Mg2 Mg 0.20741 0.50009 0.42055 1.00000
  Zr1 Zr 0.92835 0.49999 0.85631 1.00000
  Zr2 Zr 0.63617 0.00004 0.27692 1.00000
  Zr3 Zr 0.07165 0.50001 0.14369 1.00000
  Zr4 Zr 0.36383 0.99996 0.72308 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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