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NdMg3Ga2

Alexandria ALEX

Alex-ID: agm017229827 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdMg3Ga2
Alex-ID
agm017229827
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
266.79
ų
Cell a
4.6983
Å
Cell b
4.6983
Å
Cell c
13.9562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg3Ga2
Nd
2.00 · 16.7%
Mg
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.3245
eV/atom
Corrected total energy
-35.1233
eV
Raw total energy
-35.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

Nd(MgGa)2 Mg

Computed at

2025-04-14 03:02:41

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: agm017229827).

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 agm017229827
data_agm017229827
_cell_length_a     4.69829
_cell_length_b     4.69829
_cell_length_c     13.95618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.79432
_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
  Nd1 Nd 0.00000 0.00000 0.25000 1.00000
  Nd2 Nd 0.00000 0.00000 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66667 0.33333 0.59793 1.00000
  Mg4 Mg 0.33333 0.66667 0.09793 1.00000
  Mg5 Mg 0.66667 0.33333 0.90207 1.00000
  Mg6 Mg 0.33333 0.66667 0.40207 1.00000
  Ga1 Ga 0.66667 0.33333 0.36971 1.00000
  Ga2 Ga 0.33333 0.66667 0.63029 1.00000
  Ga3 Ga 0.33333 0.66667 0.86971 1.00000
  Ga4 Ga 0.66667 0.33333 0.13029 1.00000
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