Sr(Mg2Hg)3

Alexandria ALEX

Alex-ID: agm006046535 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Sr(Mg2Hg)3

Alex-ID

agm006046535

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

491.14

Å³

Cell a

4.7724

Cell b

9.2745

Cell c

11.1403

α angle

84.90

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(Mg2Hg)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.0459

eV/atom

Formation energy

-0.2018

eV/atom

Corrected total energy

-28.7154

Raw total energy

-28.7154

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0310

DOS at Fermi level

7.1068

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1064_spg11

Decomposition

Sr(Mg2Hg)2 Sr2Mg12Hg7 Mg

Computed at

2023-09-17 15:36:27

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: agm006046535).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006046535
data_agm006046535
_cell_length_a     4.77239
_cell_length_b     9.27451
_cell_length_c     11.14028
_cell_angle_alpha  84.90240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.13562
_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
  Sr1 Sr 0.75000 0.08515 0.74951 1.00000
  Sr2 Sr 0.25000 0.91485 0.25049 1.00000
  Mg1 Mg 0.75000 0.39617 0.52860 1.00000
  Mg2 Mg 0.25000 0.60383 0.47140 1.00000
  Mg3 Mg 0.75000 0.78583 0.02429 1.00000
  Mg4 Mg 0.25000 0.21417 0.97571 1.00000
  Mg5 Mg 0.75000 0.42166 0.09101 1.00000
  Mg6 Mg 0.25000 0.57834 0.90899 1.00000
  Mg7 Mg 0.75000 0.60934 0.29328 1.00000
  Mg8 Mg 0.25000 0.39066 0.70672 1.00000
  Mg9 Mg 0.75000 0.11073 0.40308 1.00000
  Mg10 Mg 0.25000 0.88927 0.59692 1.00000
  Mg11 Mg 0.75000 0.68915 0.72653 1.00000
  Mg12 Mg 0.25000 0.31085 0.27347 1.00000
  Hg1 Hg 0.75000 0.40556 0.84464 1.00000
  Hg2 Hg 0.25000 0.59444 0.15536 1.00000
  Hg3 Hg 0.75000 0.79979 0.47678 1.00000
  Hg4 Hg 0.25000 0.20021 0.52322 1.00000
  Hg5 Hg 0.75000 0.11049 0.11981 1.00000
  Hg6 Hg 0.25000 0.88951 0.88019 1.00000

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