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Ba(Ca2Hg)4

Alexandria ALEX

Alex-ID: agm098128201 · Space group: Pm (#6)

Basic Information

Formula
Ba(Ca2Hg)4
Alex-ID
agm098128201
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
460.61
ų
Cell a
4.0265
Å
Cell b
10.0619
Å
Cell c
11.7108
Å
α angle
76.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ca2Hg)4
Ba
1.00 · 7.7%
Ca
8.00 · 61.5%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.2936
eV/atom
Corrected total energy
-23.1999
eV
Raw total energy
-23.1999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
11.9071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

Ca2Hg Ba

Computed at

2025-06-02 14:40:09

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: agm098128201).

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 agm098128201
data_agm098128201
_cell_length_a     4.02653
_cell_length_b     10.06186
_cell_length_c     11.71080
_cell_angle_alpha  76.12470
_cell_angle_beta   89.99656
_cell_angle_gamma  90.00383
_cell_volume       460.61115
_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
  Ba1 Ba 0.57719 0.95064 0.98193 1.00000
  Ca1 Ca 0.07684 0.13900 0.22437 1.00000
  Ca2 Ca 0.07708 0.60093 0.00766 1.00000
  Ca3 Ca 0.57714 0.63005 0.71746 1.00000
  Ca4 Ca 0.57688 0.31047 0.61064 1.00000
  Ca5 Ca 0.57682 0.81440 0.40211 1.00000
  Ca6 Ca 0.57680 0.48012 0.29979 1.00000
  Ca7 Ca 0.07697 0.30288 0.87959 1.00000
  Ca8 Ca 0.07686 0.97296 0.64697 1.00000
  Hg1 Hg 0.07685 0.76283 0.20758 1.00000
  Hg2 Hg 0.57693 0.35228 0.06719 1.00000
  Hg3 Hg 0.07689 0.56139 0.51607 1.00000
  Hg4 Hg 0.57675 0.12204 0.43863 1.00000
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