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Pr3Sm3Hg4

Alexandria ALEX

Alex-ID: agm005689253 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Sm3Hg4
Alex-ID
agm005689253
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
302.27
ų
Cell a
3.8930
Å
Cell b
8.8116
Å
Cell c
8.8116
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm3Hg4
Pr
3.00 · 30.0%
Sm
3.00 · 30.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-33.2471
eV
Raw total energy
-33.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Sm2Hg Pr2Hg PrHg

Computed at

2023-06-29 09:04:32.239572

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: agm005689253).

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 agm005689253
data_agm005689253
_cell_length_a     3.89299
_cell_length_b     8.81164
_cell_length_c     8.81164
_cell_angle_alpha  89.83274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.26984
_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 0.83600 0.16400 1.00000
  Pr2 Pr 0.50000 0.33294 0.33565 1.00000
  Pr3 Pr 0.50000 0.66435 0.66706 1.00000
  Sm1 Sm 0.00000 0.49973 0.00025 1.00000
  Sm2 Sm 0.00000 0.99975 0.50027 1.00000
  Sm3 Sm 0.50000 0.16522 0.83478 1.00000
  Hg1 Hg 0.00000 0.63171 0.36829 1.00000
  Hg2 Hg 0.00000 0.36326 0.63674 1.00000
  Hg3 Hg 0.00000 0.87225 0.86521 1.00000
  Hg4 Hg 0.00000 0.13479 0.12775 1.00000
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