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SrNdDyHg3

Alexandria ALEX

Alex-ID: agm054658784 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrNdDyHg3
Alex-ID
agm054658784
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.74
ų
Cell a
6.6586
Å
Cell b
5.4313
Å
Cell c
9.4220
Å
α angle
90.00
°
β angle
90.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdDyHg3
Sr
2.00 · 16.7%
Nd
2.00 · 16.7%
Dy
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.4525
eV/atom
Corrected total energy
-29.7274
eV
Raw total energy
-29.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
9.6652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_545_spg11

Decomposition

SrDy2Hg3 SrNd2Hg3

Computed at

2025-04-01 20:28:33

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: agm054658784).

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 agm054658784
data_agm054658784
_cell_length_a     6.65860
_cell_length_b     5.43126
_cell_length_c     9.42200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.10771
_cell_angle_gamma  90.00000
_cell_volume       340.74202
_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 0.34327 0.25000 0.91646 1.00000
  Sr2 Sr 0.65673 0.75000 0.08354 1.00000
  Nd1 Nd 0.98704 0.25000 0.24820 1.00000
  Nd2 Nd 0.01296 0.75000 0.75180 1.00000
  Dy1 Dy 0.66942 0.25000 0.58109 1.00000
  Dy2 Dy 0.33058 0.75000 0.41891 1.00000
  Hg1 Hg 0.15707 0.75000 0.09798 1.00000
  Hg2 Hg 0.84293 0.25000 0.90202 1.00000
  Hg3 Hg 0.16971 0.25000 0.57305 1.00000
  Hg4 Hg 0.83029 0.75000 0.42695 1.00000
  Hg5 Hg 0.51732 0.75000 0.72612 1.00000
  Hg6 Hg 0.48268 0.25000 0.27388 1.00000
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