Navigation

HEAS Data Platform · Materials Science Database

PmNdRh

Alexandria ALEX

Alex-ID: agm005641812 · Space group: P-62c (#190)

Basic Information

Formula
PmNdRh
Alex-ID
agm005641812
Elements
3
Sites
18
Space group
P-62c (#190)
Crystal system
hexagonal
Volume
478.29
ų
Cell a
7.5405
Å
Cell b
7.5405
Å
Cell c
9.7131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdRh
Pm
6.00 · 33.3%
Nd
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-109.8315
eV
Raw total energy
-109.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Nd7Rh3 Pm5Rh3 Pm7Rh3

Computed at

2023-06-18 07:55:09.549771

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: agm005641812).

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 agm005641812
data_agm005641812
_cell_length_a     7.54050
_cell_length_b     7.54050
_cell_length_c     9.71310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       478.28692
_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 0.99423 0.59471 0.25000 1.00000
  Pm2 Pm 0.40529 0.39952 0.25000 1.00000
  Pm3 Pm 0.60048 0.00577 0.25000 1.00000
  Pm4 Pm 0.39952 0.40529 0.75000 1.00000
  Pm5 Pm 0.00577 0.60048 0.75000 1.00000
  Pm6 Pm 0.59471 0.99423 0.75000 1.00000
  Nd1 Nd 0.00000 0.26747 0.00000 1.00000
  Nd2 Nd 0.73253 0.73253 0.00000 1.00000
  Nd3 Nd 0.26747 1.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.26747 0.50000 1.00000
  Nd5 Nd 0.73253 0.73253 0.50000 1.00000
  Nd6 Nd 0.26747 1.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.25000 1.00000
  Rh2 Rh 0.00000 0.00000 0.75000 1.00000
  Rh3 Rh 0.66667 0.33333 0.01079 1.00000
  Rh4 Rh 0.66667 0.33333 0.48921 1.00000
  Rh5 Rh 0.33333 0.66667 0.98921 1.00000
  Rh6 Rh 0.33333 0.66667 0.51079 1.00000
Get direct link