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PrEr2Rh3

Alexandria ALEX

Alex-ID: agm040035705 · Space group: Cmmm (#65)

Basic Information

Formula
PrEr2Rh3
Alex-ID
agm040035705
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.83
ų
Cell a
7.7393
Å
Cell b
7.7393
Å
Cell c
3.4521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2Rh3
Pr
1.00 · 16.7%
Er
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-40.8230
eV
Raw total energy
-40.8230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3820
eV
DOS at Fermi level
2.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErRh PrRh

Computed at

2025-04-13 17:17:34

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: agm040035705).

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 agm040035705
data_agm040035705
_cell_length_a     7.73934
_cell_length_b     7.73934
_cell_length_c     3.45210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20912
_cell_volume       123.83492
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66855 0.33145 0.00000 1.00000
  Er2 Er 0.33145 0.66855 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.17313 0.82687 0.50000 1.00000
  Rh3 Rh 0.82687 0.17313 0.50000 1.00000
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