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Nd2SmHoHg4

Alexandria ALEX

Alex-ID: agm045164932 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2SmHoHg4
Alex-ID
agm045164932
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.66
ų
Cell a
5.3346
Å
Cell b
5.3346
Å
Cell c
7.6836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmHoHg4
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-23.8169
eV
Raw total energy
-23.8169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7009
Total magnetisation
1.4809
μB

Additional Information

Prototype ID

ABC2D4_926_spg8

Decomposition

NdSm(HoHg2)2 Nd3SmHg4

Computed at

2025-01-05 18:53:43

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: agm045164932).

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 agm045164932
data_agm045164932
_cell_length_a     5.33460
_cell_length_b     5.33460
_cell_length_c     7.68358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.65933
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.26335 1.00000
  Hg2 Hg 0.00000 0.50000 0.73665 1.00000
  Hg3 Hg 0.50000 0.00000 0.26335 1.00000
  Hg4 Hg 0.50000 0.00000 0.73665 1.00000
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