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NdYHg5

Alexandria ALEX

Alex-ID: agm005759770 · Space group: Cmmm (#65)

Basic Information

Formula
NdYHg5
Alex-ID
agm005759770
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.20
ų
Cell a
5.3097
Å
Cell b
5.3097
Å
Cell c
6.9974
Å
α angle
90.01
°
β angle
90.01
°
γ angle
104.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYHg5
Nd
1.00 · 14.3%
Y
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.2235
eV/atom
Corrected total energy
-14.6043
eV
Raw total energy
-14.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
4.6818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_819_spg65

Decomposition

Y3Hg5 YHg3 NdHg3

Computed at

2023-07-15 09:53:24.451112

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: agm005759770).

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 agm005759770
data_agm005759770
_cell_length_a     5.30971
_cell_length_b     5.30968
_cell_length_c     6.99742
_cell_angle_alpha  90.00642
_cell_angle_beta   90.00760
_cell_angle_gamma  104.25367
_cell_volume       191.20407
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50001 0.99998 0.24145 1.00000
  Hg2 Hg 0.99997 0.50001 0.24143 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00003 0.49999 0.75857 1.00000
  Hg5 Hg 0.49999 0.00002 0.75855 1.00000
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