Navigation

HEAS Data Platform · Materials Science Database

PmYNiRh

Alexandria ALEX

Alex-ID: agm019595286 · Space group: Amm2 (#38)

Basic Information

Formula
PmYNiRh
Alex-ID
agm019595286
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
86.63
ų
Cell a
3.8916
Å
Cell b
4.1651
Å
Cell c
5.6903
Å
α angle
90.00
°
β angle
110.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYNiRh
Pm
1.00 · 25.0%
Y
1.00 · 25.0%
Ni
1.00 · 25.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-26.6825
eV
Raw total energy
-26.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_121_spg8

Decomposition

PmNi YRh

Computed at

2025-04-13 23:35:29

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: agm019595286).

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 agm019595286
data_agm019595286
_cell_length_a     3.89163
_cell_length_b     4.16513
_cell_length_c     5.69027
_cell_angle_alpha  90.00000
_cell_angle_beta   110.07977
_cell_angle_gamma  90.00000
_cell_volume       86.62805
_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
  Pm1 Pm 0.85751 0.50000 0.71536 1.00000
  Y1 Y 0.13922 0.00000 0.27847 1.00000
  Ni1 Ni 0.57864 0.50000 0.15675 1.00000
  Rh1 Rh 0.42463 0.00000 0.84942 1.00000
Get direct link