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CaNiBr

Alexandria ALEX

Alex-ID: agm002051920 · Space group: I4/mmm (#139)

Basic Information

Formula
CaNiBr
Alex-ID
agm002051920
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
292.97
ų
Cell a
3.5898
Å
Cell b
22.7309
Å
Cell c
3.5903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNiBr
Ni
4.00 · 33.3%
Ca
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2592
eV/atom
Formation energy
-0.8559
eV/atom
Corrected total energy
-48.1055
eV
Raw total energy
-48.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1199
Total magnetisation
0.4983
μB

Additional Information

Prototype ID

ABC_3052_spg139

Decomposition

CaNi2 CaBr2

Computed at

2021-10-18 14:02:39

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: agm002051920).

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 agm002051920
data_agm002051920
_cell_length_a     3.58980
_cell_length_b     22.73094
_cell_length_c     3.59031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.96766
_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
  Ni1 Ni 0.00000 0.50000 0.08915 1.00000
  Ni2 Ni 0.50000 0.00000 0.58915 1.00000
  Ni3 Ni 0.00000 0.00000 0.09151 1.00000
  Ni4 Ni 0.50000 0.50000 0.59151 1.00000
  Ca1 Ca 0.00000 0.60145 0.58568 1.00000
  Ca2 Ca 0.00000 0.39855 0.58568 1.00000
  Ca3 Ca 0.50000 0.10145 0.08568 1.00000
  Ca4 Ca 0.50000 0.89855 0.08568 1.00000
  Br1 Br 0.00000 0.16822 0.58532 1.00000
  Br2 Br 0.00000 0.83178 0.58532 1.00000
  Br3 Br 0.50000 0.66822 0.08532 1.00000
  Br4 Br 0.50000 0.33178 0.08532 1.00000
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