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PrAs2Rh3

Alexandria ALEX

Alex-ID: agm020035820 · Space group: C2/m (#12)

Basic Information

Formula
PrAs2Rh3
Alex-ID
agm020035820
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.35
ų
Cell a
8.0263
Å
Cell b
8.0263
Å
Cell c
7.5009
Å
α angle
64.40
°
β angle
115.60
°
γ angle
149.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAs2Rh3
Pr
2.00 · 16.7%
As
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.7725
eV/atom
Corrected total energy
-81.5449
eV
Raw total energy
-81.5449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.7717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Pr6As13Rh20 Pr7As12Rh17

Computed at

2025-04-13 12:50:05

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: agm020035820).

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 agm020035820
data_agm020035820
_cell_length_a     8.02625
_cell_length_b     8.02625
_cell_length_c     7.50090
_cell_angle_alpha  64.39912
_cell_angle_beta   115.60088
_cell_angle_gamma  149.95837
_cell_volume       216.35057
_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 0.84815 0.15185 0.92599 1.00000
  Pr2 Pr 0.15185 0.84815 0.07401 1.00000
  As1 As 0.48375 0.51625 0.81100 1.00000
  As2 As 0.51625 0.48375 0.18900 1.00000
  As3 As 0.80862 0.19138 0.30080 1.00000
  As4 As 0.19138 0.80862 0.69920 1.00000
  Rh1 Rh 0.31350 0.68650 0.57481 1.00000
  Rh2 Rh 0.95372 0.04628 0.63009 1.00000
  Rh3 Rh 0.60187 0.39813 0.68096 1.00000
  Rh4 Rh 0.39813 0.60187 0.31904 1.00000
  Rh5 Rh 0.04628 0.95372 0.36991 1.00000
  Rh6 Rh 0.68650 0.31350 0.42519 1.00000
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