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Ac2Mg4HgGe3

Alexandria ALEX

Alex-ID: agm004513435 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Mg4HgGe3
Alex-ID
agm004513435
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
245.26
ų
Cell a
4.6935
Å
Cell b
4.6935
Å
Cell c
11.1333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg4HgGe3
Ac
2.00 · 20.0%
Mg
4.00 · 40.0%
Hg
1.00 · 10.0%
Ge
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.4680
eV/atom
Corrected total energy
-33.4887
eV
Raw total energy
-33.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1326
eV
DOS at Fermi level
0.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ac(Mg3Hg2)2 AcMg3Hg4 Ac(MgGe)2 Ac4Mg5Ge6

Computed at

2022-06-21 08:19:09.049688

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: agm004513435).

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 agm004513435
data_agm004513435
_cell_length_a     4.69351
_cell_length_b     4.69351
_cell_length_c     11.13330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.25580
_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
  Ac1 Ac 0.50000 0.00000 0.25843 1.00000
  Ac2 Ac 0.00000 0.50000 0.74157 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.62502 1.00000
  Mg4 Mg 0.00000 0.50000 0.37498 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.86310 1.00000
  Ge3 Ge 0.00000 0.50000 0.13690 1.00000
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