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YPRh2

Alexandria ALEX

Alex-ID: agm005752048 · Space group: Cmcm (#63)

Basic Information

Formula
YPRh2
Alex-ID
agm005752048
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
273.54
ų
Cell a
4.0840
Å
Cell b
8.0275
Å
Cell c
8.6275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPRh2
Y
4.00 · 25.0%
P
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.9741
eV/atom
Corrected total energy
-121.8896
eV
Raw total energy
-121.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
12.9577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Y3P4Rh7 YPRh Y2PRh6

Computed at

2023-07-13 08:14:23.565515

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: agm005752048).

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 agm005752048
data_agm005752048
_cell_length_a     4.08399
_cell_length_b     8.02747
_cell_length_c     8.62753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.73663
_cell_volume       273.54199
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.69393 0.38785 0.25000 1.00000
  Y4 Y 0.30607 0.61215 0.75000 1.00000
  P1 P 0.85763 0.71525 0.51701 1.00000
  P2 P 0.14237 0.28475 0.01701 1.00000
  P3 P 0.85763 0.71525 0.98299 1.00000
  P4 P 0.14237 0.28475 0.48299 1.00000
  Rh1 Rh 0.11230 0.22460 0.75000 1.00000
  Rh2 Rh 0.06269 0.12538 0.25000 1.00000
  Rh3 Rh 0.88770 0.77540 0.25000 1.00000
  Rh4 Rh 0.93731 0.87462 0.75000 1.00000
  Rh5 Rh 0.30065 0.60130 0.42081 1.00000
  Rh6 Rh 0.69935 0.39870 0.57919 1.00000
  Rh7 Rh 0.69935 0.39870 0.92081 1.00000
  Rh8 Rh 0.30065 0.60130 0.07919 1.00000
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