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DyPaRh4

Alexandria ALEX

Alex-ID: agm003752153 · Space group: P4/mmm (#123)

Basic Information

Formula
DyPaRh4
Alex-ID
agm003752153
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.83
ų
Cell a
3.9523
Å
Cell b
3.9415
Å
Cell c
7.8847
Å
α angle
89.99
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaRh4
Dy
1.00 · 16.7%
Pa
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3463
eV/atom
Formation energy
-0.5372
eV/atom
Corrected total energy
-46.7314
eV
Raw total energy
-46.7314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
3.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1114_spg123

Decomposition

PaRh3 DyRh

Computed at

2022-04-18 21:35:38.640590

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: agm003752153).

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 agm003752153
data_agm003752153
_cell_length_a     3.95226
_cell_length_b     3.94149
_cell_length_c     7.88469
_cell_angle_alpha  89.99012
_cell_angle_beta   89.98274
_cell_angle_gamma  89.99944
_cell_volume       122.82592
_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
  Dy1 Dy 0.50130 0.49729 0.99815 1.00000
  Pa1 Pa 0.00130 0.99729 0.49816 1.00000
  Rh1 Rh 0.50125 0.99722 0.26545 1.00000
  Rh2 Rh 0.50135 0.99736 0.73080 1.00000
  Rh3 Rh 0.00140 0.49732 0.73122 1.00000
  Rh4 Rh 0.00120 0.49723 0.26505 1.00000
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