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Nd5Sm2HgRh2

Alexandria ALEX

Alex-ID: agm034333556 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd5Sm2HgRh2
Alex-ID
agm034333556
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
584.67
ų
Cell a
12.2570
Å
Cell b
12.2570
Å
Cell c
3.8917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2HgRh2
Nd
10.00 · 50.0%
Sm
4.00 · 20.0%
Hg
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-105.3458
eV
Raw total energy
-105.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
21.2015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Nd15Hg2Rh5 Nd4HgRh Sm5Rh2 Nd

Computed at

2025-03-07 08:03:59

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: agm034333556).

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 agm034333556
data_agm034333556
_cell_length_a     12.25700
_cell_length_b     12.25700
_cell_length_c     3.89170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       584.66675
_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 0.05922 0.20945 0.50000 1.00000
  Nd2 Nd 0.94078 0.79055 0.50000 1.00000
  Nd3 Nd 0.79055 0.05922 0.50000 1.00000
  Nd4 Nd 0.44078 0.70945 0.50000 1.00000
  Nd5 Nd 0.20945 0.94078 0.50000 1.00000
  Nd6 Nd 0.55922 0.29055 0.50000 1.00000
  Nd7 Nd 0.70945 0.55922 0.50000 1.00000
  Nd8 Nd 0.29055 0.44078 0.50000 1.00000
  Nd9 Nd 0.00000 0.50000 0.50000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.18379 0.68379 0.00000 1.00000
  Sm2 Sm 0.81621 0.31621 0.00000 1.00000
  Sm3 Sm 0.31621 0.18379 0.00000 1.00000
  Sm4 Sm 0.68379 0.81621 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.63313 0.13313 0.00000 1.00000
  Rh2 Rh 0.36687 0.86687 0.00000 1.00000
  Rh3 Rh 0.86687 0.63313 0.00000 1.00000
  Rh4 Rh 0.13313 0.36687 0.00000 1.00000
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