CeCr2N3

Alexandria ALEX

Alex-ID: agm017602749 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

CeCr2N3

Alex-ID

agm017602749

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

277.52

Å³

Cell a

4.5470

Cell b

6.4618

Cell c

9.4455

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CeCr2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.3234

eV/atom

Formation energy

-0.7790

eV/atom

Corrected total energy

-214.8487

Raw total energy

-214.8487

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0125

DOS at Fermi level

9.0640

Total magnetisation

22.5660

μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Ce3(CrN3)2 Ce3Cr10N11 CrN

Computed at

2024-08-14 12:06:33.808571

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: agm017602749).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017602749
data_agm017602749
_cell_length_a     4.54696
_cell_length_b     6.46183
_cell_length_c     9.44551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.52487
_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 0.25000 0.36668 0.57943 1.00000
  Ce2 Ce 0.25000 0.86668 0.92057 1.00000
  Ce3 Ce 0.75000 0.13332 0.07943 1.00000
  Ce4 Ce 0.75000 0.63332 0.42057 1.00000
  Cr1 Cr 0.25000 0.39084 0.24082 1.00000
  Cr2 Cr 0.25000 0.89084 0.25918 1.00000
  Cr3 Cr 0.25000 0.38611 0.91969 1.00000
  Cr4 Cr 0.25000 0.88611 0.58031 1.00000
  Cr5 Cr 0.75000 0.11389 0.41969 1.00000
  Cr6 Cr 0.75000 0.61389 0.08031 1.00000
  Cr7 Cr 0.75000 0.10916 0.74082 1.00000
  Cr8 Cr 0.75000 0.60916 0.75918 1.00000
  N1 N 0.25000 0.16129 0.10147 1.00000
  N2 N 0.25000 0.66129 0.39853 1.00000
  N3 N 0.25000 0.09702 0.41083 1.00000
  N4 N 0.25000 0.59702 0.08917 1.00000
  N5 N 0.25000 0.11466 0.74498 1.00000
  N6 N 0.25000 0.61466 0.75502 1.00000
  N7 N 0.75000 0.38534 0.24498 1.00000
  N8 N 0.75000 0.88534 0.25502 1.00000
  N9 N 0.75000 0.40298 0.91083 1.00000
  N10 N 0.75000 0.90298 0.58917 1.00000
  N11 N 0.75000 0.33871 0.60147 1.00000
  N12 N 0.75000 0.83871 0.89853 1.00000

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