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YCu2HgH8

Alexandria ALEX

Alex-ID: agm007410145 · Space group: C2/m (#12)

Basic Information

Formula
YCu2HgH8
Alex-ID
agm007410145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.27
ų
Cell a
4.2027
Å
Cell b
5.3088
Å
Cell c
8.1390
Å
α angle
117.44
°
β angle
104.55
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu2HgH8
Y
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
-0.0229
eV/atom
Corrected total energy
-41.3364
eV
Raw total energy
-41.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

CuH4 YH3 Cu HgH4

Computed at

2024-10-22 03:10:39.310044

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: agm007410145).

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 agm007410145
data_agm007410145
_cell_length_a     4.20269
_cell_length_b     5.30878
_cell_length_c     8.13897
_cell_angle_alpha  117.44082
_cell_angle_beta   104.54635
_cell_angle_gamma  112.87134
_cell_volume       126.26964
_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 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.44882 0.23097 0.65505 1.00000
  Cu2 Cu 0.55118 0.76903 0.34495 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36312 0.24926 0.46489 1.00000
  H2 H 0.22530 0.46839 0.77707 1.00000
  H3 H 0.63688 0.75074 0.53511 1.00000
  H4 H 0.03255 0.48110 0.78290 1.00000
  H5 H 0.96745 0.51890 0.21710 1.00000
  H6 H 0.42949 0.09097 0.78766 1.00000
  H7 H 0.57051 0.90903 0.21234 1.00000
  H8 H 0.77470 0.53161 0.22293 1.00000
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