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Pr2Hg3Rh2

Alexandria ALEX

Alex-ID: agm003308982 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Hg3Rh2
Alex-ID
agm003308982
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.93
ų
Cell a
3.8944
Å
Cell b
4.0631
Å
Cell c
11.9138
Å
α angle
90.00
°
β angle
99.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Hg3Rh2
Pr
2.00 · 28.6%
Hg
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-27.6155
eV
Raw total energy
-27.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
3.7142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_445_spg65

Decomposition

PrHg3 PrRh2

Computed at

2022-02-03 21:23:34.274465

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: agm003308982).

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 agm003308982
data_agm003308982
_cell_length_a     3.89444
_cell_length_b     4.06313
_cell_length_c     11.91383
_cell_angle_alpha  90.00000
_cell_angle_beta   99.51007
_cell_angle_gamma  90.00000
_cell_volume       185.92903
_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 0.41134 0.50000 0.82209 1.00000
  Pr2 Pr 0.58866 0.50000 0.17791 1.00000
  Hg1 Hg 0.29599 0.00000 0.59176 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.70401 0.00000 0.40824 1.00000
  Rh1 Rh 0.11703 0.00000 0.23522 1.00000
  Rh2 Rh 0.88297 0.00000 0.76478 1.00000
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