Navigation

HEAS Data Platform · Materials Science Database

Nd5Hg2O

Alexandria ALEX

Alex-ID: agm006010039 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Nd5Hg2O
Alex-ID
agm006010039
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
884.76
ų
Cell a
6.9044
Å
Cell b
9.0108
Å
Cell c
14.2211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Hg2O
Nd
20.00 · 62.5%
Hg
8.00 · 25.0%
O
4.00 · 12.5%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.9236
eV/atom
Corrected total energy
-147.7245
eV
Raw total energy
-144.9154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
32.7786
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C5_16_spg62

Decomposition

Nd2Hg Nd3HgO

Computed at

2023-09-03 14:54:43

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: agm006010039).

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 agm006010039
data_agm006010039
_cell_length_a     6.90445
_cell_length_b     9.01083
_cell_length_c     14.22109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       884.76169
_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 0.75000 0.73249 0.12430 1.00000
  Nd2 Nd 0.25000 0.26751 0.87570 1.00000
  Nd3 Nd 0.25000 0.76751 0.62430 1.00000
  Nd4 Nd 0.75000 0.23249 0.37570 1.00000
  Nd5 Nd 0.49933 0.63368 0.89843 1.00000
  Nd6 Nd 0.50067 0.36632 0.10157 1.00000
  Nd7 Nd 0.50067 0.86632 0.39842 1.00000
  Nd8 Nd 0.99933 0.36632 0.10157 1.00000
  Nd9 Nd 0.49933 0.13368 0.60158 1.00000
  Nd10 Nd 0.00067 0.63368 0.89843 1.00000
  Nd11 Nd 0.00067 0.13368 0.60158 1.00000
  Nd12 Nd 0.99933 0.86632 0.39842 1.00000
  Nd13 Nd 0.50000 0.00000 0.00000 1.00000
  Nd14 Nd 0.50000 0.50000 0.50000 1.00000
  Nd15 Nd 0.00000 0.00000 0.00000 1.00000
  Nd16 Nd 0.00000 0.50000 0.50000 1.00000
  Nd17 Nd 0.75000 0.94011 0.78894 1.00000
  Nd18 Nd 0.25000 0.05989 0.21106 1.00000
  Nd19 Nd 0.25000 0.55989 0.28894 1.00000
  Nd20 Nd 0.75000 0.44011 0.71106 1.00000
  Hg1 Hg 0.75000 0.56239 0.30933 1.00000
  Hg2 Hg 0.25000 0.43761 0.69067 1.00000
  Hg3 Hg 0.25000 0.93761 0.80933 1.00000
  Hg4 Hg 0.75000 0.06239 0.19067 1.00000
  Hg5 Hg 0.75000 0.78791 0.59018 1.00000
  Hg6 Hg 0.25000 0.21209 0.40982 1.00000
  Hg7 Hg 0.25000 0.71209 0.09018 1.00000
  Hg8 Hg 0.75000 0.28791 0.90982 1.00000
  O1 O 0.75000 0.81253 0.95168 1.00000
  O2 O 0.25000 0.18747 0.04832 1.00000
  O3 O 0.25000 0.68747 0.45168 1.00000
  O4 O 0.75000 0.31253 0.54832 1.00000
Get direct link