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Pr3As4Rh7

Alexandria ALEX

Alex-ID: agm005703626 · Space group: C2/m (#12)

Basic Information

Formula
Pr3As4Rh7
Alex-ID
agm005703626
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.11
ų
Cell a
4.1301
Å
Cell b
8.0981
Å
Cell c
8.4081
Å
α angle
71.07
°
β angle
75.78
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3As4Rh7
Pr
3.00 · 21.4%
As
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.8505
eV/atom
Corrected total energy
-96.3172
eV
Raw total energy
-96.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
9.3716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pr7As12Rh17 PrRh2

Computed at

2023-06-29 16:07:55.837382

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: agm005703626).

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 agm005703626
data_agm005703626
_cell_length_a     4.13010
_cell_length_b     8.09814
_cell_length_c     8.40813
_cell_angle_alpha  71.07472
_cell_angle_beta   75.78260
_cell_angle_gamma  75.22623
_cell_volume       253.11105
_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 0.32972 0.17445 0.16610 1.00000
  Pr2 Pr 0.67028 0.82555 0.83390 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66523 0.44395 0.22559 1.00000
  As2 As 0.33477 0.55605 0.77441 1.00000
  As3 As 0.89030 0.88886 0.33054 1.00000
  As4 As 0.10970 0.11114 0.66946 1.00000
  Rh1 Rh 0.30289 0.85435 0.53988 1.00000
  Rh2 Rh 0.49252 0.23694 0.77803 1.00000
  Rh3 Rh 0.83313 0.40953 0.92421 1.00000
  Rh4 Rh 0.69711 0.14565 0.46012 1.00000
  Rh5 Rh 0.16687 0.59047 0.07579 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50748 0.76306 0.22197 1.00000
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