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ZrScHg

Alexandria ALEX

Alex-ID: agm005644697 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrScHg
Alex-ID
agm005644697
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.37
ų
Cell a
3.2588
Å
Cell b
4.6457
Å
Cell c
9.1444
Å
α angle
89.98
°
β angle
80.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScHg
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-31.7208
eV
Raw total energy
-31.7208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Sc2Hg Zr3Hg ScHg

Computed at

2023-06-19 12:30:17.633656

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: agm005644697).

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 agm005644697
data_agm005644697
_cell_length_a     3.25883
_cell_length_b     4.64571
_cell_length_c     9.14441
_cell_angle_alpha  89.97868
_cell_angle_beta   80.07531
_cell_angle_gamma  90.00402
_cell_volume       136.37055
_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
  Zr1 Zr 0.83847 0.29113 0.82599 1.00000
  Zr2 Zr 0.40641 0.79111 0.68634 1.00000
  Sc1 Sc 0.00993 0.29088 0.47801 1.00000
  Sc2 Sc 0.23487 0.79136 0.03430 1.00000
  Hg1 Hg 0.67416 0.29121 0.15792 1.00000
  Hg2 Hg 0.57071 0.79102 0.35435 1.00000
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