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NdMg2(SnAu)2

Alexandria ALEX

Alex-ID: agm024351212 · Space group: R-3m (#166)

Basic Information

Formula
NdMg2(SnAu)2
Alex-ID
agm024351212
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.26
ų
Cell a
4.6223
Å
Cell b
4.6223
Å
Cell c
9.3224
Å
α angle
75.60
°
β angle
104.40
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2(SnAu)2
Nd
1.00 · 14.3%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.5812
eV/atom
Corrected total energy
-26.5903
eV
Raw total energy
-26.5903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

NdSn2 MgAu

Computed at

2024-12-03 10:15:08

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: agm024351212).

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 agm024351212
data_agm024351212
_cell_length_a     4.62232
_cell_length_b     4.62232
_cell_length_c     9.32239
_cell_angle_alpha  75.59624
_cell_angle_beta   104.40376
_cell_angle_gamma  119.97702
_cell_volume       165.26308
_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 0.50000 1.00000
  Mg1 Mg 0.86522 0.13478 0.09619 1.00000
  Mg2 Mg 0.13478 0.86522 0.90381 1.00000
  Sn1 Sn 0.40098 0.59902 0.70250 1.00000
  Sn2 Sn 0.59902 0.40098 0.29750 1.00000
  Au1 Au 0.23772 0.76228 0.21388 1.00000
  Au2 Au 0.76228 0.23772 0.78612 1.00000
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