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AcPr4Rh3

Alexandria ALEX

Alex-ID: agm006100976 · Space group: Cc (#9)

Basic Information

Formula
AcPr4Rh3
Alex-ID
agm006100976
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
498.35
ų
Cell a
7.2930
Å
Cell b
7.8652
Å
Cell c
10.6265
Å
α angle
109.97
°
β angle
90.00
°
γ angle
117.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr4Rh3
Pr
8.00 · 50.0%
Ac
2.00 · 12.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.5284
eV/atom
Corrected total energy
-99.0509
eV
Raw total energy
-99.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.9772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

Ac8Rh5 Pr5Rh3 Ac2Rh

Computed at

2023-10-04 05:20:36.812938

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: agm006100976).

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 agm006100976
data_agm006100976
_cell_length_a     7.29298
_cell_length_b     7.86518
_cell_length_c     10.62653
_cell_angle_alpha  109.96877
_cell_angle_beta   90.00000
_cell_angle_gamma  117.62123
_cell_volume       498.34658
_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 0.28233 0.20601 0.93666 1.00000
  Pr2 Pr 0.92368 0.20601 0.43666 1.00000
  Pr3 Pr 0.54030 0.40799 0.62857 1.00000
  Pr4 Pr 0.86769 0.40799 0.12857 1.00000
  Pr5 Pr 0.13476 0.59507 0.83491 1.00000
  Pr6 Pr 0.46031 0.59507 0.33491 1.00000
  Pr7 Pr 0.05968 0.78774 0.54985 1.00000
  Pr8 Pr 0.72805 0.78774 0.04985 1.00000
  Ac1 Ac 0.67496 0.99216 0.73603 1.00000
  Ac2 Ac 0.31720 0.99216 0.23603 1.00000
  Rh1 Rh 0.69926 0.39620 0.87388 1.00000
  Rh2 Rh 0.69693 0.39620 0.37388 1.00000
  Rh3 Rh 0.29745 0.59266 0.58457 1.00000
  Rh4 Rh 0.29521 0.59266 0.08457 1.00000
  Rh5 Rh 0.90658 0.80192 0.80537 1.00000
  Rh6 Rh 0.89534 0.80192 0.30537 1.00000
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