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Mg4ZrSc5

Alexandria ALEX

Alex-ID: agm003647359 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4ZrSc5
Alex-ID
agm003647359
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.80
ų
Cell a
3.3447
Å
Cell b
3.3447
Å
Cell c
20.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4ZrSc5
Mg
4.00 · 40.0%
Zr
1.00 · 10.0%
Sc
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-46.9123
eV
Raw total energy
-46.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
11.2332
Total magnetisation
0.4945
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Mg2ZrSc2 Mg2Sc3

Computed at

2022-04-06 20:28:54.486802

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: agm003647359).

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 agm003647359
data_agm003647359
_cell_length_a     3.34470
_cell_length_b     3.34470
_cell_length_c     20.89904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.79818
_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 0.00000 0.00000 0.20557 1.00000
  Mg2 Mg 0.00000 0.00000 0.40286 1.00000
  Mg3 Mg 0.00000 0.00000 0.59714 1.00000
  Mg4 Mg 0.00000 0.00000 0.79443 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.10118 1.00000
  Sc2 Sc 0.50000 0.50000 0.30536 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.69464 1.00000
  Sc5 Sc 0.50000 0.50000 0.89882 1.00000
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