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NaSr3Hg

Alexandria ALEX

Alex-ID: agm005757889 · Space group: C2/m (#12)

Basic Information

Formula
NaSr3Hg
Alex-ID
agm005757889
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.67
ų
Cell a
5.1584
Å
Cell b
9.3329
Å
Cell c
10.1380
Å
α angle
73.60
°
β angle
75.26
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr3Hg
Na
2.00 · 20.0%
Sr
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-15.1034
eV
Raw total energy
-15.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
9.4309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

Sr4Hg3 Na Sr

Computed at

2023-07-04 20:30:38.329242

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: agm005757889).

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 agm005757889
data_agm005757889
_cell_length_a     5.15837
_cell_length_b     9.33286
_cell_length_c     10.13802
_cell_angle_alpha  73.60291
_cell_angle_beta   75.26151
_cell_angle_gamma  73.95719
_cell_volume       441.67061
_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
  Na1 Na 0.42887 0.70304 0.43923 1.00000
  Na2 Na 0.57113 0.29696 0.56077 1.00000
  Sr1 Sr 0.83867 0.02617 0.29649 1.00000
  Sr2 Sr 0.16133 0.97383 0.70351 1.00000
  Sr3 Sr 0.59202 0.76846 0.04751 1.00000
  Sr4 Sr 0.40798 0.23154 0.95249 1.00000
  Sr5 Sr 0.85986 0.56019 0.72009 1.00000
  Sr6 Sr 0.14014 0.43981 0.27991 1.00000
  Hg1 Hg 0.23337 0.61579 0.91747 1.00000
  Hg2 Hg 0.76663 0.38421 0.08253 1.00000
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