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Nd3SmMg

Alexandria ALEX

Alex-ID: agm005756760 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SmMg
Alex-ID
agm005756760
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.37
ų
Cell a
3.7923
Å
Cell b
6.8748
Å
Cell c
13.1571
Å
α angle
87.40
°
β angle
90.01
°
γ angle
74.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmMg
Nd
6.00 · 60.0%
Sm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-41.4044
eV
Raw total energy
-41.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
13.0564
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

Nd2SmMg3 Nd3Sm5 Nd

Computed at

2023-07-07 19:29:03.106379

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: agm005756760).

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 agm005756760
data_agm005756760
_cell_length_a     3.79229
_cell_length_b     6.87475
_cell_length_c     13.15711
_cell_angle_alpha  87.40360
_cell_angle_beta   90.00584
_cell_angle_gamma  74.00131
_cell_volume       329.36742
_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 0.14893 0.70219 0.44243 1.00000
  Nd2 Nd 0.36531 0.26880 0.02787 1.00000
  Nd3 Nd 0.04129 0.91831 0.18877 1.00000
  Nd4 Nd 0.85107 0.29781 0.55757 1.00000
  Nd5 Nd 0.95871 0.08169 0.81123 1.00000
  Nd6 Nd 0.63469 0.73120 0.97213 1.00000
  Sm1 Sm 0.22742 0.54444 0.75432 1.00000
  Sm2 Sm 0.77258 0.45556 0.24568 1.00000
  Mg1 Mg 0.55619 0.88569 0.62609 1.00000
  Mg2 Mg 0.44381 0.11431 0.37391 1.00000
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