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CdBrN2

Alexandria ALEX

Alex-ID: agm005709528 · Space group: C2/m (#12)

Basic Information

Formula
CdBrN2
Alex-ID
agm005709528
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.36
ų
Cell a
7.3796
Å
Cell b
3.8982
Å
Cell c
12.4803
Å
α angle
80.99
°
β angle
95.05
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBrN2
Cd
2.00 · 25.0%
Br
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.3945
eV/atom
Corrected total energy
-40.1591
eV
Raw total energy
-40.1591
eV

Electronic Structure

Indirect band gap
1.6037
eV
Direct band gap
2.1242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9291_spg12

Decomposition

Cd(BrN)2 N2 CdN

Computed at

2023-07-13 05:58:54.897945

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: agm005709528).

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 agm005709528
data_agm005709528
_cell_length_a     7.37959
_cell_length_b     3.89819
_cell_length_c     12.48034
_cell_angle_alpha  80.99227
_cell_angle_beta   95.05047
_cell_angle_gamma  58.28002
_cell_volume       295.36234
_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
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.06532 0.85611 0.65752 1.00000
  Br2 Br 0.93468 0.14389 0.34248 1.00000
  N1 N 0.79513 0.99728 0.91620 1.00000
  N2 N 0.20487 0.00272 0.08380 1.00000
  N3 N 0.61521 0.18605 0.90811 1.00000
  N4 N 0.38479 0.81395 0.09189 1.00000
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