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Ac6NdMg

Alexandria ALEX

Alex-ID: agm005773907 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac6NdMg
Alex-ID
agm005773907
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
328.06
ų
Cell a
5.5260
Å
Cell b
5.5260
Å
Cell c
11.4318
Å
α angle
76.01
°
β angle
76.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NdMg
Ac
6.00 · 75.0%
Nd
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-30.8118
eV
Raw total energy
-30.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2963
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

NdMg Ac

Computed at

2023-07-24 23:16:23.790466

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: agm005773907).

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 agm005773907
data_agm005773907
_cell_length_a     5.52597
_cell_length_b     5.52597
_cell_length_c     11.43178
_cell_angle_alpha  76.01375
_cell_angle_beta   76.01414
_cell_angle_gamma  90.00017
_cell_volume       328.06075
_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 0.75031 0.75033 0.49937 1.00000
  Ac2 Ac 0.61776 0.11779 0.76443 1.00000
  Ac3 Ac 0.11781 0.61779 0.76442 1.00000
  Ac4 Ac 0.38224 0.88221 0.23557 1.00000
  Ac5 Ac 0.24969 0.24967 0.50063 1.00000
  Ac6 Ac 0.88219 0.38221 0.23558 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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