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Ac6Nd12Mg

Alexandria ALEX

Alex-ID: agm006124274 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Nd12Mg
Alex-ID
agm006124274
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
709.81
ų
Cell a
9.6581
Å
Cell b
9.6581
Å
Cell c
9.6581
Å
α angle
108.82
°
β angle
108.82
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd12Mg
Ac
6.00 · 31.6%
Nd
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.1559
eV/atom
Corrected total energy
-80.5515
eV
Raw total energy
-80.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2567
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

NdMg Ac Nd

Computed at

2023-08-26 00:50:55.757868

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: agm006124274).

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 agm006124274
data_agm006124274
_cell_length_a     9.65813
_cell_length_b     9.65813
_cell_length_c     9.65813
_cell_angle_alpha  108.81724
_cell_angle_beta   108.81724
_cell_angle_gamma  108.81724
_cell_volume       709.81344
_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 0.17793 0.24733 0.45665 1.00000
  Ac2 Ac 0.75267 0.54335 0.82207 1.00000
  Ac3 Ac 0.54335 0.82207 0.75267 1.00000
  Ac4 Ac 0.82207 0.75267 0.54335 1.00000
  Ac5 Ac 0.24733 0.45665 0.17793 1.00000
  Ac6 Ac 0.45665 0.17793 0.24733 1.00000
  Nd1 Nd 0.49253 0.14026 0.64154 1.00000
  Nd2 Nd 0.14026 0.64154 0.49253 1.00000
  Nd3 Nd 0.64154 0.49253 0.14026 1.00000
  Nd4 Nd 0.50747 0.85974 0.35846 1.00000
  Nd5 Nd 0.85974 0.35846 0.50747 1.00000
  Nd6 Nd 0.35846 0.50747 0.85974 1.00000
  Nd7 Nd 0.25717 0.07880 0.80718 1.00000
  Nd8 Nd 0.19282 0.74283 0.92120 1.00000
  Nd9 Nd 0.92120 0.19282 0.74283 1.00000
  Nd10 Nd 0.74283 0.92120 0.19282 1.00000
  Nd11 Nd 0.80718 0.25717 0.07880 1.00000
  Nd12 Nd 0.07880 0.80718 0.25717 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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