Navigation

HEAS Data Platform · Materials Science Database

Pa2CoRhN5

Alexandria ALEX

Alex-ID: agm005163689 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pa2CoRhN5
Alex-ID
agm005163689
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
213.22
ų
Cell a
3.2997
Å
Cell b
6.6372
Å
Cell c
10.0510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CoRhN5
Pa
4.00 · 22.2%
Co
2.00 · 11.1%
Rh
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
-0.8942
eV/atom
Corrected total energy
-162.5662
eV
Raw total energy
-162.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.7325
Total magnetisation
2.6499
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa7CoN12 Rh Co RhN2

Computed at

2023-01-16 17:35:05.638760

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: agm005163689).

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 agm005163689
data_agm005163689
_cell_length_a     3.29974
_cell_length_b     6.63719
_cell_length_c     10.05096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.39346
_cell_volume       213.21620
_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
  Pa1 Pa 0.83990 0.67981 0.81226 1.00000
  Pa2 Pa 0.09790 0.19579 0.68059 1.00000
  Pa3 Pa 0.16010 0.32019 0.31226 1.00000
  Pa4 Pa 0.90210 0.80421 0.18059 1.00000
  Co1 Co 0.78918 0.57835 0.54613 1.00000
  Co2 Co 0.21082 0.42165 0.04613 1.00000
  Rh1 Rh 0.53107 0.06213 0.95059 1.00000
  Rh2 Rh 0.46893 0.93787 0.45059 1.00000
  N1 N 0.36607 0.73213 0.00050 1.00000
  N2 N 0.67119 0.34239 0.84085 1.00000
  N3 N 0.47579 0.95158 0.76618 1.00000
  N4 N 0.27411 0.54822 0.66036 1.00000
  N5 N 0.92871 0.85743 0.56652 1.00000
  N6 N 0.63393 0.26787 0.50050 1.00000
  N7 N 0.32881 0.65761 0.34085 1.00000
  N8 N 0.52421 0.04842 0.26618 1.00000
  N9 N 0.72589 0.45178 0.16036 1.00000
  N10 N 0.07129 0.14257 0.06652 1.00000
Get direct link