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Nd(SmHg)3

Alexandria ALEX

Alex-ID: agm005994058 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd(SmHg)3
Alex-ID
agm005994058
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
418.67
ų
Cell a
7.5976
Å
Cell b
7.5976
Å
Cell c
7.2536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmHg)3
Nd
2.00 · 14.3%
Sm
6.00 · 42.9%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-43.9827
eV
Raw total energy
-43.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
18.2647
Total magnetisation
2.1584
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

NdSm3Hg4 Sm2Hg Nd3SmHg4

Computed at

2023-08-07 20:32:40.347032

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: agm005994058).

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 agm005994058
data_agm005994058
_cell_length_a     7.59757
_cell_length_b     7.59757
_cell_length_c     7.25358
_cell_angle_alpha  90.00319
_cell_angle_beta   90.00319
_cell_angle_gamma  90.68576
_cell_volume       418.66882
_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 0.26156 0.26156 1.00000 1.00000
  Nd2 Nd 0.73844 0.73844 0.00000 1.00000
  Sm1 Sm 0.25935 0.25935 0.50000 1.00000
  Sm2 Sm 0.25563 0.74437 0.50000 1.00000
  Sm3 Sm 0.74437 0.25563 0.50000 1.00000
  Sm4 Sm 0.25273 0.74727 1.00000 1.00000
  Sm5 Sm 0.74727 0.25273 0.00000 1.00000
  Sm6 Sm 0.74065 0.74065 0.50000 1.00000
  Hg1 Hg 0.00004 0.00004 0.74612 1.00000
  Hg2 Hg 0.50003 0.99998 0.25270 1.00000
  Hg3 Hg 0.99998 0.50003 0.25270 1.00000
  Hg4 Hg 0.49997 0.00002 0.74730 1.00000
  Hg5 Hg 0.00002 0.49997 0.74730 1.00000
  Hg6 Hg 0.99996 0.99996 0.25388 1.00000
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