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NaCaBr2Cl

Alexandria ALEX

Alex-ID: agm005014681 · Space group: Cmcm (#63)

Basic Information

Formula
NaCaBr2Cl
Alex-ID
agm005014681
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
288.16
ų
Cell a
4.1883
Å
Cell b
7.1214
Å
Cell c
10.1081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaBr2Cl
Na
2.00 · 20.0%
Ca
2.00 · 20.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-2.0471
eV/atom
Corrected total energy
-36.3123
eV
Raw total energy
-36.3123
eV

Electronic Structure

Indirect band gap
4.2041
eV
Direct band gap
4.2041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Na2CaBr4 CaCl2

Computed at

2022-07-04 15:16:03.067491

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: agm005014681).

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 agm005014681
data_agm005014681
_cell_length_a     4.18826
_cell_length_b     7.12138
_cell_length_c     10.10813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10132
_cell_volume       288.15705
_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
  Na1 Na 0.27448 0.54895 0.75000 1.00000
  Na2 Na 0.72552 0.45105 0.25000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.64000 0.28001 0.56384 1.00000
  Br2 Br 0.36000 0.71999 0.43616 1.00000
  Br3 Br 0.36000 0.71999 0.06384 1.00000
  Br4 Br 0.64000 0.28001 0.93616 1.00000
  Cl1 Cl 0.91483 0.82966 0.75000 1.00000
  Cl2 Cl 0.08517 0.17034 0.25000 1.00000
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