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Pr2SmYHg4

Alexandria ALEX

Alex-ID: agm044759536 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2SmYHg4
Alex-ID
agm044759536
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.12
ų
Cell a
5.3735
Å
Cell b
5.3735
Å
Cell c
7.6927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmYHg4
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Y
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.4438
eV/atom
Corrected total energy
-25.7489
eV
Raw total energy
-25.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9114
Total magnetisation
1.6144
μB

Additional Information

Prototype ID

ABC2D4_223_spg123

Decomposition

PrHg PrSmHg2 YHg

Computed at

2025-03-01 00:39:35

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: agm044759536).

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 agm044759536
data_agm044759536
_cell_length_a     5.37345
_cell_length_b     5.37345
_cell_length_c     7.69272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.11965
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.74570 1.00000
  Hg2 Hg 0.50000 0.00000 0.25430 1.00000
  Hg3 Hg 0.00000 0.50000 0.25430 1.00000
  Hg4 Hg 0.00000 0.50000 0.74570 1.00000
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