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Ca6BrN3Cl2

Alexandria ALEX

Alex-ID: agm034116409 · Space group: C2/m (#12)

Basic Information

Formula
Ca6BrN3Cl2
Alex-ID
agm034116409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.56
ų
Cell a
8.8020
Å
Cell b
8.8020
Å
Cell c
7.9863
Å
α angle
70.85
°
β angle
109.15
°
γ angle
155.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6BrN3Cl2
Ca
6.00 · 50.0%
Br
1.00 · 8.3%
N
3.00 · 25.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.7008
eV/atom
Corrected total energy
-60.4598
eV
Raw total energy
-60.4598
eV

Electronic Structure

Indirect band gap
2.3470
eV
Direct band gap
2.3470
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1749
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2BrN Ca2NCl

Computed at

2024-12-31 13:07:10

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: agm034116409).

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 agm034116409
data_agm034116409
_cell_length_a     8.80203
_cell_length_b     8.80203
_cell_length_c     7.98625
_cell_angle_alpha  70.85111
_cell_angle_beta   109.14889
_cell_angle_gamma  155.84101
_cell_volume       238.55933
_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 0.51559 0.48441 0.70922 1.00000
  Ca2 Ca 0.84725 0.15275 0.38153 1.00000
  Ca3 Ca 0.18263 0.81737 0.04716 1.00000
  Ca4 Ca 0.48441 0.51559 0.29078 1.00000
  Ca5 Ca 0.81737 0.18263 0.95284 1.00000
  Ca6 Ca 0.15275 0.84725 0.61847 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.33263 0.66737 0.16804 1.00000
  N3 N 0.66737 0.33263 0.83196 1.00000
  Cl1 Cl 0.33251 0.66749 0.66514 1.00000
  Cl2 Cl 0.66749 0.33251 0.33486 1.00000
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