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Ca4H2Br

Alexandria ALEX

Alex-ID: agm096515549 · Space group: Pm (#6)

Basic Information

Formula
Ca4H2Br
Alex-ID
agm096515549
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
192.58
ų
Cell a
3.8664
Å
Cell b
5.7625
Å
Cell c
8.6761
Å
α angle
94.96
°
β angle
90.10
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4H2Br
Ca
4.00 · 57.1%
H
2.00 · 28.6%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.5777
eV/atom
Corrected total energy
-20.2041
eV
Raw total energy
-20.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.3176
Total magnetisation
0.4203
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

CaHBr CaH2 Ca

Computed at

2025-04-10 18:59:50

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: agm096515549).

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 agm096515549
data_agm096515549
_cell_length_a     3.86643
_cell_length_b     5.76250
_cell_length_c     8.67612
_cell_angle_alpha  94.95778
_cell_angle_beta   90.10154
_cell_angle_gamma  89.96747
_cell_volume       192.58300
_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 0.64212 0.29131 0.88116 1.00000
  Ca2 Ca 0.64406 0.22818 0.43307 1.00000
  Ca3 Ca 0.14415 0.71910 0.61885 1.00000
  Ca4 Ca 0.14264 0.65421 0.20182 1.00000
  H1 H 0.14241 0.36071 0.00766 1.00000
  H2 H 0.14384 0.44034 0.40731 1.00000
  Br1 Br 0.64078 0.80615 0.95012 1.00000
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