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Ce2VCrN5

Alexandria ALEX

Alex-ID: agm005164113 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2VCrN5
Alex-ID
agm005164113
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
215.53
ų
Cell a
3.3310
Å
Cell b
6.8604
Å
Cell c
9.7225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2VCrN5
Ce
4.00 · 22.2%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.3156
eV/atom
Corrected total energy
-164.4258
eV
Raw total energy
-164.4258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1860
Total magnetisation
3.7663
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ce3(CrN3)2 Ce3CrN6 VN

Computed at

2023-01-17 01:18:10.982404

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: agm005164113).

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 agm005164113
data_agm005164113
_cell_length_a     3.33097
_cell_length_b     6.86042
_cell_length_c     9.72253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.04993
_cell_volume       215.53161
_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 0.86067 0.72134 0.80331 1.00000
  Ce2 Ce 0.12048 0.24096 0.67792 1.00000
  Ce3 Ce 0.13933 0.27866 0.30331 1.00000
  Ce4 Ce 0.87952 0.75904 0.17792 1.00000
  V1 V 0.55575 0.11150 0.95721 1.00000
  V2 V 0.44425 0.88850 0.45721 1.00000
  Cr1 Cr 0.79073 0.58146 0.51232 1.00000
  Cr2 Cr 0.20927 0.41854 0.01232 1.00000
  N1 N 0.35700 0.71399 0.00548 1.00000
  N2 N 0.68812 0.37624 0.88024 1.00000
  N3 N 0.50031 0.00062 0.78966 1.00000
  N4 N 0.29060 0.58121 0.65247 1.00000
  N5 N 0.94693 0.89386 0.54536 1.00000
  N6 N 0.64300 0.28601 0.50548 1.00000
  N7 N 0.31188 0.62376 0.38024 1.00000
  N8 N 0.49969 0.99938 0.28966 1.00000
  N9 N 0.70940 0.41879 0.15247 1.00000
  N10 N 0.05307 0.10614 0.04536 1.00000
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