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Ce3P2Rh2N3

Alexandria ALEX

Alex-ID: agm004487802 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce3P2Rh2N3
Alex-ID
agm004487802
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.30
ų
Cell a
3.8196
Å
Cell b
3.8196
Å
Cell c
11.0482
Å
α angle
99.95
°
β angle
99.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3P2Rh2N3
Ce
3.00 · 30.0%
P
2.00 · 20.0%
Rh
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.3456
eV/atom
Corrected total energy
-80.6375
eV
Raw total energy
-80.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
12.4313
Total magnetisation
1.7094
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

CeN Ce7P12Rh17 Ce2PN4 CeP

Computed at

2022-06-17 14:01:10.633465

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: agm004487802).

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 agm004487802
data_agm004487802
_cell_length_a     3.81960
_cell_length_b     3.81960
_cell_length_c     11.04821
_cell_angle_alpha  99.95419
_cell_angle_beta   99.95419
_cell_angle_gamma  90.00000
_cell_volume       156.29576
_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
  Ce1 Ce 0.61548 0.61548 0.23097 1.00000
  Ce2 Ce 0.38452 0.38452 0.76903 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  P1 P 0.81263 0.81263 0.62526 1.00000
  P2 P 0.18737 0.18737 0.37474 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  N1 N 0.89102 0.89102 0.78205 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.10898 0.10898 0.21795 1.00000
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