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Y3HgC

Alexandria ALEX

Alex-ID: agm005770175 · Space group: Pmma (#51)

Basic Information

Formula
Y3HgC
Alex-ID
agm005770175
Elements
3
Sites
20
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
474.24
ų
Cell a
6.4008
Å
Cell b
8.8802
Å
Cell c
8.8802
Å
α angle
110.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HgC
Y
12.00 · 60.0%
Hg
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.2426
eV/atom
Corrected total energy
-120.7474
eV
Raw total energy
-120.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
10.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1151_spg51

Decomposition

Y3HgC

Computed at

2023-07-03 04:23:41.566450

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: agm005770175).

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 agm005770175
data_agm005770175
_cell_length_a     6.40081
_cell_length_b     8.88023
_cell_length_c     8.88023
_cell_angle_alpha  110.02731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.23508
_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 0.24989 0.36335 0.63664 1.00000
  Y2 Y 0.25011 0.86335 0.13664 1.00000
  Y3 Y 0.49962 0.24991 0.25019 1.00000
  Y4 Y 0.99962 0.25009 0.24981 1.00000
  Y5 Y 0.50038 0.75009 0.74981 1.00000
  Y6 Y 0.75011 0.63665 0.36336 1.00000
  Y7 Y 0.75035 0.04415 0.45588 1.00000
  Y8 Y 0.24965 0.95585 0.54412 1.00000
  Y9 Y 0.74989 0.13665 0.86336 1.00000
  Y10 Y 0.00038 0.74991 0.75019 1.00000
  Y11 Y 0.74965 0.54415 0.95588 1.00000
  Y12 Y 0.25035 0.45585 0.04412 1.00000
  Hg1 Hg 0.25005 0.58623 0.41374 1.00000
  Hg2 Hg 0.74995 0.41377 0.58626 1.00000
  Hg3 Hg 0.24995 0.08623 0.91374 1.00000
  Hg4 Hg 0.75005 0.91377 0.08626 1.00000
  C1 C 0.74928 0.38228 0.11772 1.00000
  C2 C 0.24928 0.11772 0.38228 1.00000
  C3 C 0.25072 0.61772 0.88228 1.00000
  C4 C 0.75072 0.88228 0.61772 1.00000
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