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Nd2Mg2Sn3

Alexandria ALEX

Alex-ID: agm005554792 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Mg2Sn3
Alex-ID
agm005554792
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.28
ų
Cell a
4.7384
Å
Cell b
8.5878
Å
Cell c
10.5422
Å
α angle
83.71
°
β angle
77.01
°
γ angle
73.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg2Sn3
Nd
4.00 · 28.6%
Mg
4.00 · 28.6%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.5059
eV/atom
Corrected total energy
-56.5673
eV
Raw total energy
-56.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.8702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_186_spg12

Decomposition

NdMgSn2 NdMgSn

Computed at

2023-06-09 09:43:06.099659

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: agm005554792).

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 agm005554792
data_agm005554792
_cell_length_a     4.73842
_cell_length_b     8.58775
_cell_length_c     10.54224
_cell_angle_alpha  83.71426
_cell_angle_beta   77.01271
_cell_angle_gamma  73.98540
_cell_volume       401.27562
_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 0.26632 0.13716 0.33020 1.00000
  Nd2 Nd 0.73368 0.86284 0.66980 1.00000
  Nd3 Nd 0.41423 0.24000 0.93153 1.00000
  Nd4 Nd 0.58577 0.76000 0.06847 1.00000
  Mg1 Mg 0.05000 0.22106 0.67894 1.00000
  Mg2 Mg 0.95000 0.77894 0.32106 1.00000
  Mg3 Mg 0.40369 0.52401 0.66861 1.00000
  Mg4 Mg 0.59631 0.47599 0.33139 1.00000
  Sn1 Sn 0.09546 0.93773 0.87135 1.00000
  Sn2 Sn 0.90454 0.06227 0.12865 1.00000
  Sn3 Sn 0.17347 0.49266 0.16040 1.00000
  Sn4 Sn 0.82653 0.50734 0.83960 1.00000
  Sn5 Sn 0.37077 0.78538 0.47307 1.00000
  Sn6 Sn 0.62923 0.21462 0.52693 1.00000
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