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Nd4Sm3Hg2

Alexandria ALEX

Alex-ID: agm003333356 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Sm3Hg2
Alex-ID
agm003333356
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.05
ų
Cell a
5.4387
Å
Cell b
6.8898
Å
Cell c
9.6729
Å
α angle
59.74
°
β angle
73.65
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3Hg2
Nd
4.00 · 44.4%
Sm
3.00 · 33.3%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-35.4736
eV
Raw total energy
-35.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7074
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C4_142_spg12

Decomposition

Sm2Hg Nd2Hg Nd

Computed at

2022-01-29 22:39:41.039593

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: agm003333356).

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 agm003333356
data_agm003333356
_cell_length_a     5.43866
_cell_length_b     6.88985
_cell_length_c     9.67290
_cell_angle_alpha  59.73636
_cell_angle_beta   73.64835
_cell_angle_gamma  66.73434
_cell_volume       286.04665
_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 0.33093 0.38645 0.95210 1.00000
  Nd2 Nd 0.87774 0.59093 0.65469 1.00000
  Nd3 Nd 0.12226 0.40907 0.34531 1.00000
  Nd4 Nd 0.66907 0.61355 0.04790 1.00000
  Sm1 Sm 0.58198 0.18673 0.64981 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.41802 0.81327 0.35019 1.00000
  Hg1 Hg 0.79786 0.08790 0.31560 1.00000
  Hg2 Hg 0.20214 0.91210 0.68440 1.00000
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