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NdSm2Mg3

Alexandria ALEX

Alex-ID: agm034981996 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdSm2Mg3
Alex-ID
agm034981996
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.00
ų
Cell a
8.6442
Å
Cell b
8.6442
Å
Cell c
3.8559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2Mg3
Nd
1.00 · 16.7%
Sm
2.00 · 33.3%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.1015
eV/atom
Corrected total energy
-19.6123
eV
Raw total energy
-19.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4156
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

NdSm2Mg3

Computed at

2024-09-30 11:58:31.263511

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: agm034981996).

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 agm034981996
data_agm034981996
_cell_length_a     8.64420
_cell_length_b     8.64420
_cell_length_c     3.85594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09761
_cell_volume       173.00487
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16664 0.83336 0.50000 1.00000
  Sm2 Sm 0.83336 0.16664 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.66805 0.33195 0.00000 1.00000
  Mg3 Mg 0.33195 0.66805 0.00000 1.00000
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