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ErPaRh2

Alexandria ALEX

Alex-ID: agm005653154 · Space group: P2_1/m (#11)

Basic Information

Formula
ErPaRh2
Alex-ID
agm005653154
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.90
ų
Cell a
4.0153
Å
Cell b
5.9150
Å
Cell c
7.5964
Å
α angle
109.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaRh2
Er
2.00 · 25.0%
Pa
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.8875
eV/atom
Corrected total energy
-64.6287
eV
Raw total energy
-64.6287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.2320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

ErPaRh2

Computed at

2023-07-13 10:45:47.401044

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: agm005653154).

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 agm005653154
data_agm005653154
_cell_length_a     4.01532
_cell_length_b     5.91497
_cell_length_c     7.59639
_cell_angle_alpha  109.66259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.89806
_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
  Er1 Er 0.25000 0.27670 0.06311 1.00000
  Er2 Er 0.75000 0.72330 0.93689 1.00000
  Pa1 Pa 0.75000 0.71811 0.42798 1.00000
  Pa2 Pa 0.25000 0.28189 0.57202 1.00000
  Rh1 Rh 0.25000 0.82097 0.22928 1.00000
  Rh2 Rh 0.75000 0.17903 0.77072 1.00000
  Rh3 Rh 0.75000 0.20806 0.31611 1.00000
  Rh4 Rh 0.25000 0.79194 0.68389 1.00000
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