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Ce2Pm(CrN3)2

Alexandria ALEX

Alex-ID: agm004574591 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Pm(CrN3)2
Alex-ID
agm004574591
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.50
ų
Cell a
5.5280
Å
Cell b
5.5280
Å
Cell c
6.9874
Å
α angle
66.70
°
β angle
66.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(CrN3)2
Ce
2.00 · 18.2%
Pm
1.00 · 9.1%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3155
eV/atom
Formation energy
-1.0227
eV/atom
Corrected total energy
-94.8296
eV
Raw total energy
-94.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.3087
Total magnetisation
1.3865
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CePm5N6 Ce3(CrN3)2 Pm2CrN4 Ce3Cr10N11

Computed at

2022-06-24 05:57:25.563863

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: agm004574591).

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 agm004574591
data_agm004574591
_cell_length_a     5.52798
_cell_length_b     5.52798
_cell_length_c     6.98742
_cell_angle_alpha  66.69871
_cell_angle_beta   66.69871
_cell_angle_gamma  60.00000
_cell_volume       164.50136
_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 0.79547 0.79547 0.61358 1.00000
  Ce2 Ce 0.20453 0.20453 0.38642 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.40455 0.40455 0.78634 1.00000
  Cr2 Cr 0.59545 0.59545 0.21366 1.00000
  N1 N 0.73329 0.73329 0.30264 1.00000
  N2 N 0.23078 0.73329 0.30264 1.00000
  N3 N 0.73329 0.23078 0.30264 1.00000
  N4 N 0.26671 0.76922 0.69736 1.00000
  N5 N 0.76922 0.26671 0.69736 1.00000
  N6 N 0.26671 0.26671 0.69736 1.00000
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