Navigation

HEAS Data Platform · Materials Science Database

Nd2Mg5Sn4

Alexandria ALEX

Alex-ID: agm003365643 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Mg5Sn4
Alex-ID
agm003365643
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
301.24
ų
Cell a
6.2152
Å
Cell b
6.6661
Å
Cell c
8.7865
Å
α angle
80.51
°
β angle
69.29
°
γ angle
62.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg5Sn4
Nd
2.00 · 18.2%
Mg
5.00 · 45.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.2159
eV/atom
Corrected total energy
-35.9045
eV
Raw total energy
-35.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
3.9529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_92_spg69

Decomposition

NdMgSn2 Nd4Mg7Sn6 Mg2Sn

Computed at

2022-02-05 08:44:02.208625

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: agm003365643).

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 agm003365643
data_agm003365643
_cell_length_a     6.21522
_cell_length_b     6.66610
_cell_length_c     8.78649
_cell_angle_alpha  80.50979
_cell_angle_beta   69.28740
_cell_angle_gamma  62.21333
_cell_volume       301.24237
_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 0.84811 0.00000 0.30377 1.00000
  Nd2 Nd 0.15189 1.00000 0.69623 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.25000 0.50000 0.50000 1.00000
  Mg5 Mg 0.75000 0.50000 0.50000 1.00000
  Sn1 Sn 0.51392 0.25503 0.71713 1.00000
  Sn2 Sn 0.48608 0.74497 0.28287 1.00000
  Sn3 Sn 0.23105 0.25503 0.28287 1.00000
  Sn4 Sn 0.76895 0.74497 0.71713 1.00000
Get direct link