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NdSmNi2Hg

Alexandria ALEX

Alex-ID: agm022694542 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NdSmNi2Hg
Alex-ID
agm022694542
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.39
ų
Cell a
8.3527
Å
Cell b
8.3527
Å
Cell c
8.3527
Å
α angle
152.31
°
β angle
125.99
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmNi2Hg
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%
Ni
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-47.1064
eV
Raw total energy
-47.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
8.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1604_spg12

Decomposition

NdSmNi2Hg

Computed at

2024-09-14 03:32:46.428571

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: agm022694542).

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 agm022694542
data_agm022694542
_cell_length_a     8.35267
_cell_length_b     8.35267
_cell_length_c     8.35267
_cell_angle_alpha  152.30574
_cell_angle_beta   125.99354
_cell_angle_gamma  61.76206
_cell_volume       217.38923
_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 0.86507 0.36507 0.50000 1.00000
  Nd2 Nd 0.13493 0.63493 0.50000 1.00000
  Sm1 Sm 0.63650 0.63650 0.00000 1.00000
  Sm2 Sm 0.36350 0.36350 0.00000 1.00000
  Ni1 Ni 0.05024 0.79816 0.25208 1.00000
  Ni2 Ni 0.94976 0.20184 0.74792 1.00000
  Ni3 Ni 0.45392 0.20184 0.25208 1.00000
  Ni4 Ni 0.54608 0.79816 0.74792 1.00000
  Hg1 Hg 0.74372 0.00000 0.74372 1.00000
  Hg2 Hg 0.25628 0.00000 0.25628 1.00000
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