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SrCe2CoN4

Alexandria ALEX

Alex-ID: agm004784019 · Space group: Cmcm (#63)

Basic Information

Formula
SrCe2CoN4
Alex-ID
agm004784019
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.20
ų
Cell a
3.5719
Å
Cell b
6.1191
Å
Cell c
11.9206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2CoN4
Sr
2.00 · 12.5%
Ce
4.00 · 25.0%
Co
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.1540
eV/atom
Corrected total energy
-123.4455
eV
Raw total energy
-123.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.0599
Total magnetisation
1.6194
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

SrCeN2 SrCoN3 Ce2CoN3 SrCoN

Computed at

2022-07-18 04:33:22.825100

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: agm004784019).

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 agm004784019
data_agm004784019
_cell_length_a     3.57189
_cell_length_b     6.11914
_cell_length_c     11.92064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96944
_cell_volume       249.20391
_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
  Sr1 Sr 0.10019 0.20039 0.75000 1.00000
  Sr2 Sr 0.89981 0.79961 0.25000 1.00000
  Ce1 Ce 0.36694 0.73388 0.55247 1.00000
  Ce2 Ce 0.63306 0.26612 0.05247 1.00000
  Ce3 Ce 0.63306 0.26612 0.44753 1.00000
  Ce4 Ce 0.36694 0.73388 0.94753 1.00000
  Co1 Co 0.82516 0.65033 0.75000 1.00000
  Co2 Co 0.17484 0.34967 0.25000 1.00000
  N1 N 0.25481 0.50962 0.11382 1.00000
  N2 N 0.74519 0.49038 0.61382 1.00000
  N3 N 0.74519 0.49038 0.88618 1.00000
  N4 N 0.25481 0.50962 0.38618 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.39796 0.79591 0.75000 1.00000
  N8 N 0.60204 0.20409 0.25000 1.00000
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