Navigation

HEAS Data Platform · Materials Science Database

SrNdHg17

Alexandria ALEX

Alex-ID: agm005771965 · Space group: R3m (#160)

Basic Information

Formula
SrNdHg17
Alex-ID
agm005771965
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
517.75
ų
Cell a
8.3927
Å
Cell b
8.3927
Å
Cell c
8.3927
Å
α angle
71.74
°
β angle
71.74
°
γ angle
71.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdHg17
Sr
1.00 · 5.3%
Nd
1.00 · 5.3%
Hg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-14.3177
eV
Raw total energy
-14.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_3_spg160

Decomposition

NdHg3 SrHg3 Hg

Computed at

2023-07-11 19:12:50.341103

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: agm005771965).

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 agm005771965
data_agm005771965
_cell_length_a     8.39272
_cell_length_b     8.39273
_cell_length_c     8.39272
_cell_angle_alpha  71.74255
_cell_angle_beta   71.74255
_cell_angle_gamma  71.74255
_cell_volume       517.75104
_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
  Sr1 Sr 0.63217 0.63217 0.63217 1.00000
  Nd1 Nd 0.33640 0.33640 0.33640 1.00000
  Hg1 Hg 0.31326 0.00431 0.69121 1.00000
  Hg2 Hg 0.69121 0.31326 0.00431 1.00000
  Hg3 Hg 0.00431 0.69121 0.31326 1.00000
  Hg4 Hg 0.31326 0.69121 0.00431 1.00000
  Hg5 Hg 0.00431 0.31326 0.69121 1.00000
  Hg6 Hg 0.69121 0.00431 0.31326 1.00000
  Hg7 Hg 0.33801 0.93521 0.33801 1.00000
  Hg8 Hg 0.33801 0.33801 0.93521 1.00000
  Hg9 Hg 0.93521 0.33801 0.33801 1.00000
  Hg10 Hg 0.59518 0.23704 0.59518 1.00000
  Hg11 Hg 0.59518 0.59518 0.23704 1.00000
  Hg12 Hg 0.23704 0.59518 0.59518 1.00000
  Hg13 Hg 0.93606 0.57064 0.93606 1.00000
  Hg14 Hg 0.93606 0.93606 0.57064 1.00000
  Hg15 Hg 0.57064 0.93606 0.93606 1.00000
  Hg16 Hg 0.93497 0.93497 0.93497 1.00000
  Hg17 Hg 0.09748 0.09748 0.09748 1.00000
Get direct link