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Hg(BC10)2

Alexandria ALEX

Alex-ID: agm070938239 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Hg(BC10)2
Alex-ID
agm070938239
Elements
3
Sites
23
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
153.40
ų
Cell a
6.7199
Å
Cell b
6.6087
Å
Cell c
5.2737
Å
α angle
67.81
°
β angle
65.59
°
γ angle
46.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(BC10)2
Hg
1.00 · 4.3%
B
2.00 · 8.7%
C
20.00 · 87.0%

Energy & Stability

Energy above hull
0.5362
eV/atom
Formation energy
0.5251
eV/atom
Corrected total energy
-186.1169
eV
Raw total energy
-186.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4234
eV
DOS at Fermi level
0.8168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C20_2_spg69

Decomposition

B4C Hg C

Computed at

2024-07-18 16:41:34.764479

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: agm070938239).

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 agm070938239
data_agm070938239
_cell_length_a     6.71992
_cell_length_b     6.60866
_cell_length_c     5.27366
_cell_angle_alpha  67.80746
_cell_angle_beta   65.58686
_cell_angle_gamma  46.60568
_cell_volume       153.40072
_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
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  B1 B 0.28363 0.28363 0.71637 1.00000
  B2 B 0.71637 0.71637 0.28363 1.00000
  C1 C 0.85745 0.89271 0.47356 1.00000
  C2 C 0.14255 0.10729 0.52644 1.00000
  C3 C 0.77628 0.47356 0.89271 1.00000
  C4 C 0.22372 0.52644 0.10729 1.00000
  C5 C 0.47356 0.77628 0.85745 1.00000
  C6 C 0.52644 0.22372 0.14255 1.00000
  C7 C 0.89271 0.85745 0.77628 1.00000
  C8 C 0.10729 0.14255 0.22372 1.00000
  C9 C 0.61742 0.97353 0.02647 1.00000
  C10 C 0.38258 0.02647 0.97353 1.00000
  C11 C 0.02647 0.38258 0.61742 1.00000
  C12 C 0.97353 0.61742 0.38258 1.00000
  C13 C 0.21248 0.78752 0.99476 1.00000
  C14 C 0.78752 0.21248 0.00524 1.00000
  C15 C 0.00524 0.99476 0.78752 1.00000
  C16 C 0.99476 0.00524 0.21248 1.00000
  C17 C 0.09520 0.54256 0.90480 1.00000
  C18 C 0.90480 0.45744 0.09520 1.00000
  C19 C 0.45744 0.90480 0.54256 1.00000
  C20 C 0.54256 0.09520 0.45744 1.00000
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