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Mg14ZrCu

Alexandria ALEX

Alex-ID: agm005221682 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg14ZrCu
Alex-ID
agm005221682
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
348.95
ų
Cell a
6.3692
Å
Cell b
6.3692
Å
Cell c
10.0525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg14ZrCu
Mg
14.00 · 87.5%
Zr
1.00 · 6.3%
Cu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
0.0290
eV/atom
Corrected total energy
-34.5690
eV
Raw total energy
-34.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1249
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Mg2Zr Mg2Cu Mg

Computed at

2023-05-07 05:54:26.864813

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: agm005221682).

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 agm005221682
data_agm005221682
_cell_length_a     6.36922
_cell_length_b     6.36922
_cell_length_c     10.05252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.16452
_cell_volume       348.94776
_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 0.83412 0.16588 0.00000 1.00000
  Mg2 Mg 0.33213 0.66787 0.00000 1.00000
  Mg3 Mg 0.33213 0.19131 0.50000 1.00000
  Mg4 Mg 0.32836 0.16148 0.00000 1.00000
  Mg5 Mg 0.80869 0.66787 0.50000 1.00000
  Mg6 Mg 0.83852 0.67164 0.00000 1.00000
  Mg7 Mg 0.16565 0.33390 0.25882 1.00000
  Mg8 Mg 0.16565 0.33390 0.74118 1.00000
  Mg9 Mg 0.66610 0.83435 0.25882 1.00000
  Mg10 Mg 0.66610 0.83435 0.74118 1.00000
  Mg11 Mg 0.66884 0.33116 0.24835 1.00000
  Mg12 Mg 0.66884 0.33116 0.75165 1.00000
  Mg13 Mg 0.17876 0.82124 0.27803 1.00000
  Mg14 Mg 0.17876 0.82124 0.72197 1.00000
  Zr1 Zr 0.82250 0.17750 0.50000 1.00000
  Cu1 Cu 0.34484 0.65516 0.50000 1.00000
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