Navigation

HEAS Data Platform · Materials Science Database

Ca8BrN4

Alexandria ALEX

Alex-ID: agm097940261 · Space group: Cm (#8)

Basic Information

Formula
Ca8BrN4
Alex-ID
agm097940261
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
322.86
ų
Cell a
3.5871
Å
Cell b
10.5093
Å
Cell c
9.9756
Å
α angle
118.75
°
β angle
79.70
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8BrN4
Ca
8.00 · 61.5%
Br
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.9433
eV/atom
Corrected total energy
-61.7616
eV
Raw total energy
-61.7616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_103_spg8

Decomposition

Ca2BrN Ca2N

Computed at

2025-06-17 14:08:47

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: agm097940261).

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 agm097940261
data_agm097940261
_cell_length_a     3.58709
_cell_length_b     10.50926
_cell_length_c     9.97555
_cell_angle_alpha  118.74598
_cell_angle_beta   79.70488
_cell_angle_gamma  99.78783
_cell_volume       322.85843
_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
  Ca1 Ca 0.23501 0.63960 0.93900 1.00000
  Ca2 Ca 0.35511 0.33917 0.39621 1.00000
  Ca3 Ca 0.72725 0.36780 0.68216 1.00000
  Ca4 Ca 0.63212 0.99944 0.50580 1.00000
  Ca5 Ca 0.26814 0.01708 0.24900 1.00000
  Ca6 Ca 0.59458 0.67563 0.25720 1.00000
  Ca7 Ca 0.89896 0.65720 0.62819 1.00000
  Ca8 Ca 0.06542 0.35738 0.99656 1.00000
  Br1 Br 0.84753 0.88805 0.96116 1.00000
  N1 N 0.77308 0.18178 0.40378 1.00000
  N2 N 0.64680 0.50229 0.97862 1.00000
  N3 N 0.31724 0.52545 0.66028 1.00000
  N4 N 0.13878 0.84913 0.34204 1.00000
Get direct link