Navigation

HEAS Data Platform · Materials Science Database

Ba4C2Cl5

Alexandria ALEX

Alex-ID: agm002201831 · Space group: Immm (#71)

Basic Information

Formula
Ba4C2Cl5
Alex-ID
agm002201831
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.78
ų
Cell a
4.6018
Å
Cell b
8.3983
Å
Cell c
10.3767
Å
α angle
113.87
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4C2Cl5
C
2.00 · 18.2%
Ba
4.00 · 36.4%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.9753
eV/atom
Corrected total energy
-54.1362
eV
Raw total energy
-54.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

BaC6 Ba BaCl2

Computed at

2018-07-14 14:02:16

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: agm002201831).

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 agm002201831
data_agm002201831
_cell_length_a     4.60181
_cell_length_b     8.39827
_cell_length_c     10.37671
_cell_angle_alpha  113.87368
_cell_angle_beta   102.81011
_cell_angle_gamma  89.99936
_cell_volume       355.77653
_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
  C1 C 0.46498 0.46497 0.92994 1.00000
  C2 C 0.53502 0.53503 0.07006 1.00000
  Ba1 Ba 0.30856 0.30862 0.61720 1.00000
  Ba2 Ba 1.00000 0.27035 0.99999 1.00000
  Ba3 Ba 0.69144 0.69138 0.38280 1.00000
  Ba4 Ba 0.00000 0.72965 0.00001 1.00000
  Cl1 Cl 0.82914 0.07356 0.65833 1.00000
  Cl2 Cl 0.17086 0.92644 0.34167 1.00000
  Cl3 Cl 0.82915 0.58481 0.65835 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.17085 0.41519 0.34165 1.00000
Get direct link