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Ca8BeHg4

Alexandria ALEX

Alex-ID: agm097964038 · Space group: Pm (#6)

Basic Information

Formula
Ca8BeHg4
Alex-ID
agm097964038
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
405.40
ų
Cell a
4.4565
Å
Cell b
10.0404
Å
Cell c
9.9561
Å
α angle
114.49
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8BeHg4
Ca
8.00 · 61.5%
Be
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.2330
eV/atom
Corrected total energy
-24.2158
eV
Raw total energy
-24.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.8171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

Ca3Hg2 CaBe13 Ca2Hg

Computed at

2025-06-02 11:44:21

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: agm097964038).

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 agm097964038
data_agm097964038
_cell_length_a     4.45646
_cell_length_b     10.04039
_cell_length_c     9.95612
_cell_angle_alpha  114.49223
_cell_angle_beta   89.99212
_cell_angle_gamma  89.99601
_cell_volume       405.39678
_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
  Ca1 Ca 0.19227 0.82090 0.12506 1.00000
  Ca2 Ca 0.19266 0.41216 0.24597 1.00000
  Ca3 Ca 0.19252 0.34051 0.60746 1.00000
  Ca4 Ca 0.19232 0.79751 0.69911 1.00000
  Ca5 Ca 0.69244 0.12782 0.30057 1.00000
  Ca6 Ca 0.69235 0.75532 0.38244 1.00000
  Ca7 Ca 0.69237 0.60499 0.85960 1.00000
  Ca8 Ca 0.69245 0.16786 0.82960 1.00000
  Be1 Be 0.69146 0.94038 0.97144 1.00000
  Hg1 Hg 0.19190 0.07037 0.01899 1.00000
  Hg2 Hg 0.19232 0.44972 0.95608 1.00000
  Hg3 Hg 0.69261 0.51266 0.50963 1.00000
  Hg4 Hg 0.19233 0.99979 0.49403 1.00000
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