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Nd4Sm7Hg

Alexandria ALEX

Alex-ID: agm006076136 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4Sm7Hg
Alex-ID
agm006076136
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
424.32
ų
Cell a
4.6298
Å
Cell b
4.6298
Å
Cell c
22.8577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm7Hg
Nd
4.00 · 33.3%
Sm
7.00 · 58.3%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5786
eV/atom
Formation energy
0.4996
eV/atom
Corrected total energy
-46.5202
eV
Raw total energy
-46.5202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0622
Total magnetisation
0.4895
μB

Additional Information

Prototype ID

AB4C7_4_spg164

Decomposition

Nd3Sm5 Sm2Hg Nd

Computed at

2023-08-18 13:23:57.629044

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: agm006076136).

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 agm006076136
data_agm006076136
_cell_length_a     4.62984
_cell_length_b     4.62984
_cell_length_c     22.85771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       424.32171
_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 0.66667 0.33333 0.09136 1.00000
  Nd2 Nd 0.33333 0.66667 0.90864 1.00000
  Nd3 Nd 0.66667 0.33333 0.34356 1.00000
  Nd4 Nd 0.33333 0.66667 0.65644 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.56004 1.00000
  Sm3 Sm 0.33333 0.66667 0.43996 1.00000
  Sm4 Sm 0.66667 0.33333 0.82339 1.00000
  Sm5 Sm 0.33333 0.66667 0.17661 1.00000
  Sm6 Sm 0.00000 0.00000 0.25480 1.00000
  Sm7 Sm 0.00000 0.00000 0.74520 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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