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Ca3IBr5

Alexandria ALEX

Alex-ID: agm005962995 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3IBr5
Alex-ID
agm005962995
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
647.00
ų
Cell a
4.4493
Å
Cell b
9.6734
Å
Cell c
15.7913
Å
α angle
107.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3IBr5
Ca
6.00 · 33.3%
I
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.9426
eV/atom
Corrected total energy
-66.8073
eV
Raw total energy
-66.8073
eV

Electronic Structure

Indirect band gap
3.9828
eV
Direct band gap
3.9828
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

CaI2 CaBr2

Computed at

2023-07-31 18:01:54.335812

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: agm005962995).

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 agm005962995
data_agm005962995
_cell_length_a     4.44931
_cell_length_b     9.67344
_cell_length_c     15.79131
_cell_angle_alpha  107.83580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.99535
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.32435 0.64870 1.00000
  Ca4 Ca 0.50000 0.16348 0.32695 1.00000
  Ca5 Ca 0.50000 0.83652 0.67305 1.00000
  Ca6 Ca 0.00000 0.67565 0.35130 1.00000
  I1 I 0.50000 0.39653 0.79305 1.00000
  I2 I 0.50000 0.60347 0.20695 1.00000
  Br1 Br 0.00000 0.30294 1.00000 1.00000
  Br2 Br 0.00000 0.69706 0.00000 1.00000
  Br3 Br 0.00000 0.02734 0.66394 1.00000
  Br4 Br 0.50000 0.26253 0.52506 1.00000
  Br5 Br 0.50000 0.93540 0.87081 1.00000
  Br6 Br 0.00000 0.63661 0.66394 1.00000
  Br7 Br 0.00000 0.36339 0.33606 1.00000
  Br8 Br 0.50000 0.06460 0.12919 1.00000
  Br9 Br 0.50000 0.73747 0.47494 1.00000
  Br10 Br 0.00000 0.97266 0.33606 1.00000
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