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Y3ScHg7

Alexandria ALEX

Alex-ID: agm005993202 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3ScHg7
Alex-ID
agm005993202
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
665.09
ų
Cell a
3.6610
Å
Cell b
16.2876
Å
Cell c
11.2249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScHg7
Y
6.00 · 27.3%
Sc
2.00 · 9.1%
Hg
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-60.5920
eV
Raw total energy
-60.5920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
20.1687
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C7_169_spg63

Decomposition

Y3Hg5 YHg3 ScHg

Computed at

2023-08-14 00:10:39.468377

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: agm005993202).

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 agm005993202
data_agm005993202
_cell_length_a     3.66101
_cell_length_b     16.28762
_cell_length_c     11.22494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.45290
_cell_volume       665.09357
_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
  Y1 Y 0.06202 0.12403 0.42489 1.00000
  Y2 Y 0.93798 0.87597 0.57511 1.00000
  Y3 Y 0.17894 0.35789 0.75000 1.00000
  Y4 Y 0.82106 0.64211 0.25000 1.00000
  Y5 Y 0.06202 0.12403 0.07511 1.00000
  Y6 Y 0.93798 0.87597 0.92489 1.00000
  Sc1 Sc 0.92480 0.84960 0.25000 1.00000
  Sc2 Sc 0.07520 0.15040 0.75000 1.00000
  Hg1 Hg 0.38788 0.77577 0.75000 1.00000
  Hg2 Hg 0.61212 0.22423 0.25000 1.00000
  Hg3 Hg 0.48205 0.96411 0.37979 1.00000
  Hg4 Hg 0.51795 0.03589 0.62021 1.00000
  Hg5 Hg 0.51795 0.03589 0.87979 1.00000
  Hg6 Hg 0.48205 0.96411 0.12021 1.00000
  Hg7 Hg 0.37694 0.75389 0.42344 1.00000
  Hg8 Hg 0.62306 0.24611 0.57656 1.00000
  Hg9 Hg 0.27474 0.54948 0.42715 1.00000
  Hg10 Hg 0.72526 0.45052 0.57285 1.00000
  Hg11 Hg 0.72526 0.45052 0.92715 1.00000
  Hg12 Hg 0.27474 0.54948 0.07285 1.00000
  Hg13 Hg 0.37694 0.75389 0.07656 1.00000
  Hg14 Hg 0.62306 0.24611 0.92344 1.00000
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