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Sc12BeHg4

Alexandria ALEX

Alex-ID: agm099697238 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc12BeHg4
Alex-ID
agm099697238
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
380.81
ų
Cell a
9.0843
Å
Cell b
9.0843
Å
Cell c
4.6145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc12BeHg4
Sc
12.00 · 70.6%
Be
1.00 · 5.9%
Hg
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-82.7404
eV
Raw total energy
-82.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.5653
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

ScBe5 Sc2Hg Sc

Computed at

2025-04-13 06:19:11

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: agm099697238).

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 agm099697238
data_agm099697238
_cell_length_a     9.08433
_cell_length_b     9.08433
_cell_length_c     4.61446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.80845
_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
  Sc1 Sc 0.00000 0.73997 0.50000 1.00000
  Sc2 Sc 0.50000 0.74705 0.50000 1.00000
  Sc3 Sc 0.00000 0.26003 0.50000 1.00000
  Sc4 Sc 0.50000 0.25295 0.50000 1.00000
  Sc5 Sc 0.73997 0.00000 0.50000 1.00000
  Sc6 Sc 0.26003 0.00000 0.50000 1.00000
  Sc7 Sc 0.74705 0.50000 0.50000 1.00000
  Sc8 Sc 0.25295 0.50000 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.00000 1.00000
  Sc11 Sc 0.00000 0.50000 0.00000 1.00000
  Sc12 Sc 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.74286 0.74286 0.00000 1.00000
  Hg2 Hg 0.25714 0.74286 0.00000 1.00000
  Hg3 Hg 0.74286 0.25714 0.00000 1.00000
  Hg4 Hg 0.25714 0.25714 0.00000 1.00000
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