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Sr2AcNdHg4

Alexandria ALEX

Alex-ID: agm034770130 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2AcNdHg4
Alex-ID
agm034770130
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
503.34
ų
Cell a
7.9575
Å
Cell b
7.9575
Å
Cell c
7.9490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AcNdHg4
Sr
4.00 · 25.0%
Ac
2.00 · 12.5%
Nd
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.4762
eV/atom
Corrected total energy
-35.0258
eV
Raw total energy
-35.0258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Sr5AcHg6 SrNd2Hg3 SrAcHg2

Computed at

2024-11-09 01:13:29.785305

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: agm034770130).

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 agm034770130
data_agm034770130
_cell_length_a     7.95746
_cell_length_b     7.95746
_cell_length_c     7.94904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.34265
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.76179 0.76179 0.74939 1.00000
  Hg2 Hg 0.76179 0.76179 0.25061 1.00000
  Hg3 Hg 0.23821 0.23821 0.74939 1.00000
  Hg4 Hg 0.23821 0.23821 0.25061 1.00000
  Hg5 Hg 0.76179 0.23821 0.74939 1.00000
  Hg6 Hg 0.23821 0.76179 0.74939 1.00000
  Hg7 Hg 0.76179 0.23821 0.25061 1.00000
  Hg8 Hg 0.23821 0.76179 0.25061 1.00000
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