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NdSm3Hg

Alexandria ALEX

Alex-ID: agm005773440 · Space group: C2/m (#12)

Basic Information

Formula
NdSm3Hg
Alex-ID
agm005773440
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.64
ų
Cell a
3.7194
Å
Cell b
5.6636
Å
Cell c
15.1464
Å
α angle
89.71
°
β angle
97.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Hg
Nd
2.00 · 20.0%
Sm
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-40.1548
eV
Raw total energy
-40.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
13.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Nd3Sm5 Sm2Hg Nd

Computed at

2023-07-04 22:15:35.298444

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: agm005773440).

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 agm005773440
data_agm005773440
_cell_length_a     3.71941
_cell_length_b     5.66358
_cell_length_c     15.14638
_cell_angle_alpha  89.71058
_cell_angle_beta   97.05269
_cell_angle_gamma  90.00000
_cell_volume       316.64260
_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 0.73323 0.75109 0.46646 1.00000
  Nd2 Nd 0.26677 0.24891 0.53354 1.00000
  Sm1 Sm 0.04793 0.26550 0.09585 1.00000
  Sm2 Sm 0.95207 0.73450 0.90415 1.00000
  Sm3 Sm 0.34161 0.74782 0.68321 1.00000
  Sm4 Sm 0.65839 0.25218 0.31679 1.00000
  Sm5 Sm 0.12704 0.75531 0.25407 1.00000
  Sm6 Sm 0.87296 0.24469 0.74593 1.00000
  Hg1 Hg 0.54077 0.77399 0.08155 1.00000
  Hg2 Hg 0.45923 0.22601 0.91845 1.00000
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