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Ca2CrBr2

Alexandria ALEX

Alex-ID: agm002965026 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca2CrBr2
Alex-ID
agm002965026
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
271.46
ų
Cell a
8.6760
Å
Cell b
8.6760
Å
Cell c
3.6063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrBr2
Cr
2.00 · 20.0%
Ca
4.00 · 40.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7095
eV/atom
Formation energy
-0.5167
eV/atom
Corrected total energy
-39.1132
eV
Raw total energy
-39.1132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.6527
Total magnetisation
9.5396
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ca Cr CaBr2

Computed at

2016-11-30 14:48:18

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: agm002965026).

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 agm002965026
data_agm002965026
_cell_length_a     8.67604
_cell_length_b     8.67604
_cell_length_c     3.60628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.45852
_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
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.17243 0.67243 0.50000 1.00000
  Ca2 Ca 0.67243 0.82757 0.50000 1.00000
  Ca3 Ca 0.82757 0.32757 0.50000 1.00000
  Ca4 Ca 0.32757 0.17243 0.50000 1.00000
  Br1 Br 0.36813 0.86813 0.00000 1.00000
  Br2 Br 0.86813 0.63187 0.00000 1.00000
  Br3 Br 0.63187 0.13187 0.00000 1.00000
  Br4 Br 0.13187 0.36813 0.00000 1.00000
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