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H2CBrCl

Alexandria ALEX

Alex-ID: agm005239701 · Space group: C2/c (#15)

Basic Information

Formula
H2CBrCl
Alex-ID
agm005239701
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
438.41
ų
Cell a
6.6494
Å
Cell b
6.6494
Å
Cell c
16.8665
Å
α angle
64.56
°
β angle
64.56
°
γ angle
41.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2CBrCl
H
8.00 · 40.0%
C
4.00 · 20.0%
Br
4.00 · 20.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-81.2482
eV
Raw total energy
-81.2482
eV

Electronic Structure

Indirect band gap
4.6367
eV
Direct band gap
4.6869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2093_spg15

Decomposition

HCl HBr C

Computed at

2023-05-08 02:39:55.107321

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: agm005239701).

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 agm005239701
data_agm005239701
_cell_length_a     6.64937
_cell_length_b     6.64937
_cell_length_c     16.86655
_cell_angle_alpha  64.56055
_cell_angle_beta   64.56055
_cell_angle_gamma  41.43850
_cell_volume       438.41477
_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
  H1 H 0.42681 0.27376 0.53373 1.00000
  H2 H 0.72624 0.57319 0.96627 1.00000
  H3 H 0.57319 0.72624 0.46627 1.00000
  H4 H 0.27376 0.42681 0.03373 1.00000
  H5 H 0.51257 0.04730 0.64475 1.00000
  H6 H 0.95270 0.48743 0.85525 1.00000
  H7 H 0.48743 0.95270 0.35525 1.00000
  H8 H 0.04730 0.51257 0.14475 1.00000
  C1 C 0.33833 0.26452 0.60556 1.00000
  C2 C 0.73548 0.66167 0.89444 1.00000
  C3 C 0.66167 0.73548 0.39444 1.00000
  C4 C 0.26452 0.33833 0.10556 1.00000
  Br1 Br 0.23324 0.59142 0.63589 1.00000
  Br2 Br 0.40858 0.76676 0.86411 1.00000
  Br3 Br 0.76676 0.40858 0.36411 1.00000
  Br4 Br 0.59142 0.23324 0.13589 1.00000
  Cl1 Cl 0.01889 0.31331 0.63044 1.00000
  Cl2 Cl 0.68669 0.98111 0.86956 1.00000
  Cl3 Cl 0.98111 0.68669 0.36956 1.00000
  Cl4 Cl 0.31331 0.01889 0.13044 1.00000
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