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Nd2Sm4Hg5

Alexandria ALEX

Alex-ID: agm005673893 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2Sm4Hg5
Alex-ID
agm005673893
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
627.90
ų
Cell a
3.7102
Å
Cell b
8.4152
Å
Cell c
20.1109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm4Hg5
Nd
4.00 · 18.2%
Sm
8.00 · 36.4%
Hg
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-68.2820
eV
Raw total energy
-68.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.3037
Total magnetisation
1.6189
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

NdSm3Hg4 Sm2Hg Nd3SmHg4

Computed at

2023-06-22 06:25:45.548403

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: agm005673893).

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 agm005673893
data_agm005673893
_cell_length_a     3.71019
_cell_length_b     8.41518
_cell_length_c     20.11087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       627.90009
_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 0.49046 0.29223 1.00000
  Nd2 Nd 0.50000 0.50954 0.70777 1.00000
  Nd3 Nd 0.50000 0.99046 0.20777 1.00000
  Nd4 Nd 0.50000 0.00954 0.79223 1.00000
  Sm1 Sm 0.50000 0.29341 0.55008 1.00000
  Sm2 Sm 0.50000 0.70659 0.44992 1.00000
  Sm3 Sm 0.50000 0.79341 0.94992 1.00000
  Sm4 Sm 0.50000 0.20659 0.05008 1.00000
  Sm5 Sm 0.50000 0.39287 0.87415 1.00000
  Sm6 Sm 0.50000 0.60713 0.12585 1.00000
  Sm7 Sm 0.50000 0.89287 0.62585 1.00000
  Sm8 Sm 0.50000 0.10713 0.37415 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.30860 0.18321 1.00000
  Hg4 Hg 0.00000 0.69140 0.81679 1.00000
  Hg5 Hg 0.00000 0.80860 0.31679 1.00000
  Hg6 Hg 0.00000 0.19140 0.68321 1.00000
  Hg7 Hg 0.00000 0.39663 0.42498 1.00000
  Hg8 Hg 0.00000 0.60337 0.57502 1.00000
  Hg9 Hg 0.00000 0.89663 0.07502 1.00000
  Hg10 Hg 0.00000 0.10337 0.92498 1.00000
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