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Nd2Sm4Mg

Alexandria ALEX

Alex-ID: agm005890541 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
Nd2Sm4Mg
Alex-ID
agm005890541
Elements
3
Sites
7
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
258.40
ų
Cell a
4.7408
Å
Cell b
4.7408
Å
Cell c
11.4973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm4Mg
Nd
2.00 · 28.6%
Sm
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5637
eV/atom
Formation energy
0.5318
eV/atom
Corrected total energy
-26.3109
eV
Raw total energy
-26.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
11.1125
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C4_2515_spg111

Decomposition

Nd2SmMg3 Nd3Sm5 NdSm5

Computed at

2023-10-13 19:26:05

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: agm005890541).

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 agm005890541
data_agm005890541
_cell_length_a     4.74079
_cell_length_b     4.74079
_cell_length_c     11.49728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.40211
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.74294 0.25706 0.76553 1.00000
  Sm2 Sm 0.25706 0.25706 0.23447 1.00000
  Sm3 Sm 0.25706 0.74294 0.76553 1.00000
  Sm4 Sm 0.74294 0.74294 0.23447 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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