Navigation

HEAS Data Platform · Materials Science Database

Pm2NiSb3Rh4

Alexandria ALEX

Alex-ID: agm004532052 · Space group: P-4m2 (#115)

Basic Information

Formula
Pm2NiSb3Rh4
Alex-ID
agm004532052
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
203.27
ų
Cell a
4.3202
Å
Cell b
4.3202
Å
Cell c
10.8908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NiSb3Rh4
Pm
2.00 · 20.0%
Ni
1.00 · 10.0%
Sb
3.00 · 30.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.7098
eV/atom
Corrected total energy
-64.1564
eV
Raw total energy
-64.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0905
Total magnetisation
0.0439
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pm3Sb4Rh7 PmSb2Rh3 Pm4Sb6Rh7 Ni

Computed at

2022-06-21 19:23:44.808727

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: agm004532052).

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 agm004532052
data_agm004532052
_cell_length_a     4.32025
_cell_length_b     4.32025
_cell_length_c     10.89077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.27127
_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 0.50000 0.00000 0.26735 1.00000
  Pm2 Pm 0.00000 0.50000 0.73265 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.86229 1.00000
  Sb3 Sb 0.00000 0.50000 0.13771 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.62901 1.00000
  Rh4 Rh 0.00000 0.50000 0.37099 1.00000
Get direct link