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Na2Nd3Mg7

Alexandria ALEX

Alex-ID: agm024673679 · Space group: R-3m (#166)

Basic Information

Formula
Na2Nd3Mg7
Alex-ID
agm024673679
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
335.10
ų
Cell a
10.7470
Å
Cell b
10.7470
Å
Cell c
10.7470
Å
α angle
33.41
°
β angle
33.41
°
γ angle
33.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nd3Mg7
Na
2.00 · 16.7%
Nd
3.00 · 25.0%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
0.0431
eV/atom
Corrected total energy
-27.6004
eV
Raw total energy
-27.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

NdMg3 Na NdMg

Computed at

2025-05-17 02:47:44

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: agm024673679).

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 agm024673679
data_agm024673679
_cell_length_a     10.74703
_cell_length_b     10.74703
_cell_length_c     10.74703
_cell_angle_alpha  33.40820
_cell_angle_beta   33.40820
_cell_angle_gamma  33.40820
_cell_volume       335.10057
_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
  Na1 Na 0.33387 0.33387 0.33387 1.00000
  Na2 Na 0.66613 0.66613 0.66613 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14042 0.14042 0.14042 1.00000
  Nd3 Nd 0.85958 0.85958 0.85958 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.08159 0.58832 0.58832 1.00000
  Mg3 Mg 0.58832 0.58832 0.08159 1.00000
  Mg4 Mg 0.58832 0.08159 0.58832 1.00000
  Mg5 Mg 0.91841 0.41168 0.41168 1.00000
  Mg6 Mg 0.41168 0.91841 0.41168 1.00000
  Mg7 Mg 0.41168 0.41168 0.91841 1.00000
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