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Ac2NdMg6

Alexandria ALEX

Alex-ID: agm005773857 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac2NdMg6
Alex-ID
agm005773857
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.77
ų
Cell a
3.5981
Å
Cell b
9.3394
Å
Cell c
9.3394
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdMg6
Ac
2.00 · 22.2%
Nd
1.00 · 11.1%
Mg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-23.1650
eV
Raw total energy
-23.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7210
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

NdMg NdMg3 AcMg2

Computed at

2023-07-12 21:06:41.409278

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: agm005773857).

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 agm005773857
data_agm005773857
_cell_length_a     3.59810
_cell_length_b     9.33941
_cell_length_c     9.33941
_cell_angle_alpha  59.99133
_cell_angle_beta   89.99577
_cell_angle_gamma  89.99577
_cell_volume       271.77186
_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
  Ac1 Ac 0.00000 0.33330 0.33331 1.00000
  Ac2 Ac 1.00000 0.66670 0.66669 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.49980 0.67272 0.00003 1.00000
  Mg2 Mg 0.50020 0.99997 0.32728 1.00000
  Mg3 Mg 0.50020 0.32728 0.99997 1.00000
  Mg4 Mg 0.50000 0.67268 0.32732 1.00000
  Mg5 Mg 0.49980 0.00003 0.67272 1.00000
  Mg6 Mg 0.50000 0.32732 0.67268 1.00000
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