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Ca2CrBr2

Alexandria ALEX

Alex-ID: agm002914079 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2CrBr2
Alex-ID
agm002914079
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.72
ų
Cell a
6.0355
Å
Cell b
6.0355
Å
Cell c
5.9441
Å
α angle
59.49
°
β angle
59.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrBr2
Cr
1.00 · 20.0%
Ca
2.00 · 40.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7711
eV/atom
Formation energy
-0.4551
eV/atom
Corrected total energy
-19.2485
eV
Raw total energy
-19.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2595
Total magnetisation
3.2068
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

Ca Cr CaBr2

Computed at

2016-12-04 01:37:56

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: agm002914079).

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 agm002914079
data_agm002914079
_cell_length_a     6.03554
_cell_length_b     6.03554
_cell_length_c     5.94407
_cell_angle_alpha  59.48967
_cell_angle_beta   59.48967
_cell_angle_gamma  90.00000
_cell_volume       150.71642
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.29613 0.29613 0.40775 1.00000
  Br2 Br 0.70387 0.70387 0.59225 1.00000
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