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SrPm2NdHg4

Alexandria ALEX

Alex-ID: agm040297635 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrPm2NdHg4
Alex-ID
agm040297635
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
461.10
ų
Cell a
7.7664
Å
Cell b
7.7664
Å
Cell c
7.6445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm2NdHg4
Sr
2.00 · 12.5%
Pm
4.00 · 25.0%
Nd
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.4557
eV/atom
Corrected total energy
-42.1050
eV
Raw total energy
-42.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8663
Total magnetisation
1.1925
μB

Additional Information

Prototype ID

ABC2D4_1336_spg123

Decomposition

PmNd3Hg4 SrPm2Hg3 SrNd2Hg3

Computed at

2025-03-02 03:42:54

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: agm040297635).

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 agm040297635
data_agm040297635
_cell_length_a     7.76641
_cell_length_b     7.76641
_cell_length_c     7.64455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.09778
_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 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25957 0.25957 0.25151 1.00000
  Hg2 Hg 0.74043 0.74043 0.25151 1.00000
  Hg3 Hg 0.25957 0.25957 0.74849 1.00000
  Hg4 Hg 0.74043 0.74043 0.74849 1.00000
  Hg5 Hg 0.25957 0.74043 0.25151 1.00000
  Hg6 Hg 0.25957 0.74043 0.74849 1.00000
  Hg7 Hg 0.74043 0.25957 0.25151 1.00000
  Hg8 Hg 0.74043 0.25957 0.74849 1.00000
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