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BaCN2Cl

Alexandria ALEX

Alex-ID: agm005014534 · Space group: P2_1/m (#11)

Basic Information

Formula
BaCN2Cl
Alex-ID
agm005014534
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.98
ų
Cell a
4.9022
Å
Cell b
7.6758
Å
Cell c
5.9881
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCN2Cl
Ba
2.00 · 20.0%
C
2.00 · 20.0%
N
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3276
eV/atom
Formation energy
-0.9697
eV/atom
Corrected total energy
-66.3077
eV
Raw total energy
-66.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0618
eV
DOS at Fermi level
3.9279
Total magnetisation
0.2939
μB

Additional Information

Prototype ID

ABCD2_1631_spg11

Decomposition

Ba2C(NCl)2 N2 C

Computed at

2022-07-04 02:33:11.750227

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: agm005014534).

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 agm005014534
data_agm005014534
_cell_length_a     4.90217
_cell_length_b     7.67580
_cell_length_c     5.98812
_cell_angle_alpha  99.88115
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.97898
_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
  Ba1 Ba 0.75000 0.27053 0.69250 1.00000
  Ba2 Ba 0.25000 0.72947 0.30750 1.00000
  C1 C 0.25000 0.02437 0.81103 1.00000
  C2 C 0.75000 0.97563 0.18897 1.00000
  N1 N 0.75000 0.01776 0.99606 1.00000
  N2 N 0.25000 0.98224 0.00394 1.00000
  N3 N 0.25000 0.07148 0.62629 1.00000
  N4 N 0.75000 0.92852 0.37371 1.00000
  Cl1 Cl 0.75000 0.45708 0.23945 1.00000
  Cl2 Cl 0.25000 0.54292 0.76055 1.00000
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