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Na2Y3Mg7

Alexandria ALEX

Alex-ID: agm025258043 · Space group: R-3m (#166)

Basic Information

Formula
Na2Y3Mg7
Alex-ID
agm025258043
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
320.98
ų
Cell a
10.4363
Å
Cell b
10.4363
Å
Cell c
10.4363
Å
α angle
34.24
°
β angle
34.24
°
γ angle
34.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Y3Mg7
Na
2.00 · 16.7%
Y
3.00 · 25.0%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.0680
eV/atom
Corrected total energy
-32.3730
eV
Raw total energy
-32.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3789
Total magnetisation
0.7255
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

YMg3 Na YMg

Computed at

2025-05-17 02:45:51

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: agm025258043).

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 agm025258043
data_agm025258043
_cell_length_a     10.43633
_cell_length_b     10.43633
_cell_length_c     10.43633
_cell_angle_alpha  34.24474
_cell_angle_beta   34.24474
_cell_angle_gamma  34.24474
_cell_volume       320.98177
_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 0.33421 0.33421 0.33421 1.00000
  Na2 Na 0.66579 0.66579 0.66579 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.13962 0.13962 0.13962 1.00000
  Y3 Y 0.86038 0.86038 0.86038 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.08054 0.59072 0.59072 1.00000
  Mg3 Mg 0.59072 0.59072 0.08054 1.00000
  Mg4 Mg 0.59072 0.08054 0.59072 1.00000
  Mg5 Mg 0.91946 0.40928 0.40928 1.00000
  Mg6 Mg 0.40928 0.91946 0.40928 1.00000
  Mg7 Mg 0.40928 0.40928 0.91946 1.00000
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