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NdY3Hg2

Alexandria ALEX

Alex-ID: agm005608160 · Space group: Pmc2_1 (#26)

Basic Information

Formula
NdY3Hg2
Alex-ID
agm005608160
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
345.40
ų
Cell a
5.1367
Å
Cell b
7.1879
Å
Cell c
9.3548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3Hg2
Nd
2.00 · 16.7%
Y
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-53.9478
eV
Raw total energy
-53.9478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
6.1300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1121_spg58

Decomposition

Y2Hg Nd2Hg

Computed at

2023-08-25 08:56:26.023037

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: agm005608160).

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 agm005608160
data_agm005608160
_cell_length_a     5.13666
_cell_length_b     7.18795
_cell_length_c     9.35476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.39680
_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 0.50000 0.51547 0.55827 1.00000
  Nd2 Nd 0.50000 0.01547 0.44173 1.00000
  Y1 Y 0.00000 0.48403 0.94240 1.00000
  Y2 Y 0.00000 0.98403 0.05760 1.00000
  Y3 Y 0.50000 0.66742 0.17179 1.00000
  Y4 Y 0.50000 0.16742 0.82821 1.00000
  Y5 Y 0.00000 0.33325 0.32200 1.00000
  Y6 Y 0.00000 0.83325 0.67800 1.00000
  Hg1 Hg 0.50000 0.74120 0.85435 1.00000
  Hg2 Hg 0.50000 0.24120 0.14565 1.00000
  Hg3 Hg 0.00000 0.25863 0.64998 1.00000
  Hg4 Hg 0.00000 0.75863 0.35002 1.00000
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