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Nd4HgPt

Alexandria ALEX

Alex-ID: agm005865635 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Nd4HgPt
Alex-ID
agm005865635
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
703.99
ų
Cell a
9.9853
Å
Cell b
9.9853
Å
Cell c
9.9853
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HgPt
Nd
16.00 · 66.7%
Hg
4.00 · 16.7%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5676
eV/atom
Corrected total energy
-115.7771
eV
Raw total energy
-115.7771
eV

Electronic Structure

Indirect band gap
0.1107
eV
Direct band gap
0.1740
eV
DOS at Fermi level
16.5216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Nd4HgPt

Computed at

2023-07-30 18:22:20.313310

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: agm005865635).

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 agm005865635
data_agm005865635
_cell_length_a     9.98530
_cell_length_b     9.98530
_cell_length_c     9.98530
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       703.99225
_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 0.39723 0.39722 0.39722 1.00000
  Nd2 Nd 0.80833 0.39722 0.39722 1.00000
  Nd3 Nd 0.39723 0.80833 0.39722 1.00000
  Nd4 Nd 0.39723 0.39722 0.80833 1.00000
  Nd5 Nd 0.55827 0.55827 0.94173 1.00000
  Nd6 Nd 0.94173 0.94173 0.55827 1.00000
  Nd7 Nd 0.55827 0.94173 0.55827 1.00000
  Nd8 Nd 0.94173 0.55827 0.94173 1.00000
  Nd9 Nd 0.94173 0.55827 0.55827 1.00000
  Nd10 Nd 0.55827 0.94173 0.94173 1.00000
  Nd11 Nd 0.18692 0.18692 0.81308 1.00000
  Nd12 Nd 0.81308 0.81308 0.18692 1.00000
  Nd13 Nd 0.18692 0.81308 0.18692 1.00000
  Nd14 Nd 0.81308 0.18692 0.81308 1.00000
  Nd15 Nd 0.81308 0.18692 0.18692 1.00000
  Nd16 Nd 0.18692 0.81308 0.81308 1.00000
  Hg1 Hg 0.16501 0.16501 0.16501 1.00000
  Hg2 Hg 0.50496 0.16501 0.16501 1.00000
  Hg3 Hg 0.16501 0.50496 0.16501 1.00000
  Hg4 Hg 0.16501 0.16501 0.50496 1.00000
  Pt1 Pt 0.60627 0.60627 0.60627 1.00000
  Pt2 Pt 0.18118 0.60627 0.60627 1.00000
  Pt3 Pt 0.60627 0.18118 0.60627 1.00000
  Pt4 Pt 0.60627 0.60627 0.18118 1.00000
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