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MgZr3Sc

Alexandria ALEX

Alex-ID: agm005778595 · Space group: Amm2 (#38)

Basic Information

Formula
MgZr3Sc
Alex-ID
agm005778595
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.97
ų
Cell a
3.1164
Å
Cell b
4.9674
Å
Cell c
15.9542
Å
α angle
98.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr3Sc
Mg
2.00 · 20.0%
Zr
6.00 · 60.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-65.2224
eV
Raw total energy
-65.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
11.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4451_spg38

Decomposition

Mg2ZrSc Zr5Sc

Computed at

2023-07-04 17:39:41.573158

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: agm005778595).

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 agm005778595
data_agm005778595
_cell_length_a     3.11639
_cell_length_b     4.96739
_cell_length_c     15.95422
_cell_angle_alpha  98.95602
_cell_angle_beta   90.00012
_cell_angle_gamma  89.99999
_cell_volume       243.96554
_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 0.50000 0.63931 0.27863 1.00000
  Mg2 Mg 0.50000 0.36930 0.73860 1.00000
  Zr1 Zr 0.50000 0.73372 0.46744 1.00000
  Zr2 Zr 0.50000 0.27147 0.54295 1.00000
  Zr3 Zr 0.50000 0.92355 0.84710 1.00000
  Zr4 Zr 0.50000 0.02002 0.04003 1.00000
  Zr5 Zr 1.00000 0.55607 0.11214 1.00000
  Zr6 Zr 0.00000 0.46105 0.92210 1.00000
  Sc1 Sc 1.00000 0.82433 0.64866 1.00000
  Sc2 Sc 0.00000 0.18407 0.36814 1.00000
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