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Nd4Sm2Mg

Alexandria ALEX

Alex-ID: agm003443000 · Space group: Imma (#74)

Basic Information

Formula
Nd4Sm2Mg
Alex-ID
agm003443000
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
480.01
ų
Cell a
6.8722
Å
Cell b
9.0424
Å
Cell c
9.0424
Å
α angle
78.90
°
β angle
67.67
°
γ angle
67.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm2Mg
Nd
8.00 · 57.1%
Sm
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
0.1743
eV/atom
Corrected total energy
-57.8220
eV
Raw total energy
-57.8220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.7368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_950_spg74

Decomposition

Nd2SmMg3 Nd3Sm5 Nd

Computed at

2022-02-18 00:28:08.500129

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: agm003443000).

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 agm003443000
data_agm003443000
_cell_length_a     6.87222
_cell_length_b     9.04241
_cell_length_c     9.04241
_cell_angle_alpha  78.90250
_cell_angle_beta   67.66635
_cell_angle_gamma  67.66635
_cell_volume       480.01002
_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 0.15311 0.36139 0.33238 1.00000
  Nd2 Nd 0.15311 0.83238 0.86139 1.00000
  Nd3 Nd 0.23175 0.24162 0.74162 1.00000
  Nd4 Nd 0.78502 0.24162 0.74162 1.00000
  Nd5 Nd 0.21498 0.75838 0.25838 1.00000
  Nd6 Nd 0.84689 0.16762 0.13861 1.00000
  Nd7 Nd 0.76825 0.75838 0.25838 1.00000
  Nd8 Nd 0.84689 0.63861 0.66762 1.00000
  Sm1 Sm 0.28290 0.96710 0.46710 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.71710 0.03290 0.53290 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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