Ca5(GaI4)3

Alexandria ALEX

Alex-ID: agm001820587 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Ca5(GaI4)3

Alex-ID

agm001820587

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

3,657.64

Å³

Cell a

16.8116

Cell b

16.8116

Cell c

16.8116

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(GaI4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2230

eV/atom

Formation energy

-1.0669

eV/atom

Corrected total energy

-236.1543

Raw total energy

-236.1543

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

27.9155

Total magnetisation

2.9161

μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ga2I3 Ga CaI2

Computed at

2021-07-26 12:53:51.830045

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: agm001820587).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm001820587
data_agm001820587
_cell_length_a     16.81155
_cell_length_b     16.81155
_cell_length_c     16.81155
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3657.64499
_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
  Ga1 Ga 0.75000 0.37500 0.12500 1.00000
  Ga2 Ga 0.87500 0.75000 0.12500 1.00000
  Ga3 Ga 0.37500 0.75000 0.62500 1.00000
  Ga4 Ga 0.25000 0.12500 0.37500 1.00000
  Ga5 Ga 0.87500 0.12500 0.25000 1.00000
  Ga6 Ga 0.37500 0.62500 0.25000 1.00000
  Ga7 Ga 0.62500 0.37500 0.75000 1.00000
  Ga8 Ga 0.12500 0.87500 0.75000 1.00000
  Ga9 Ga 0.75000 0.87500 0.62500 1.00000
  Ga10 Ga 0.62500 0.25000 0.37500 1.00000
  Ga11 Ga 0.12500 0.25000 0.87500 1.00000
  Ga12 Ga 0.25000 0.62500 0.87500 1.00000
  Ca1 Ca 0.12500 0.37500 0.25000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.37500 0.25000 0.12500 1.00000
  Ca5 Ca 0.50000 0.00000 0.50000 1.00000
  Ca6 Ca 0.50000 0.50000 0.00000 1.00000
  Ca7 Ca 0.12500 0.75000 0.37500 1.00000
  Ca8 Ca 0.75000 0.12500 0.87500 1.00000
  Ca9 Ca 0.75000 0.62500 0.37500 1.00000
  Ca10 Ca 0.37500 0.12500 0.75000 1.00000
  Ca11 Ca 0.62500 0.87500 0.25000 1.00000
  Ca12 Ca 0.50000 0.50000 0.50000 1.00000
  Ca13 Ca 0.50000 0.00000 0.00000 1.00000
  Ca14 Ca 0.00000 0.00000 0.50000 1.00000
  Ca15 Ca 0.25000 0.37500 0.62500 1.00000
  Ca16 Ca 0.25000 0.87500 0.12500 1.00000
  Ca17 Ca 0.00000 0.50000 0.50000 1.00000
  Ca18 Ca 0.87500 0.25000 0.62500 1.00000
  Ca19 Ca 0.62500 0.75000 0.87500 1.00000
  Ca20 Ca 0.87500 0.62500 0.75000 1.00000
  I1 I 0.70971 0.12464 0.03578 1.00000
  I2 I 0.32607 0.53578 0.41114 1.00000
  I3 I 0.96422 0.37536 0.29029 1.00000
  I4 I 0.53578 0.20971 0.12464 1.00000
  I5 I 0.58507 0.70971 0.67393 1.00000
  I6 I 0.96422 0.58886 0.17393 1.00000
  I7 I 0.32607 0.79029 0.41493 1.00000
  I8 I 0.08886 0.91493 0.12464 1.00000
  I9 I 0.58886 0.96422 0.67393 1.00000
  I10 I 0.70971 0.58507 0.17393 1.00000
  I11 I 0.79029 0.46422 0.37536 1.00000
  I12 I 0.82607 0.91114 0.03578 1.00000
  I13 I 0.12464 0.70971 0.53578 1.00000
  I14 I 0.37536 0.41114 0.08507 1.00000
  I15 I 0.08507 0.91114 0.37536 1.00000
  I16 I 0.41493 0.12464 0.58886 1.00000
  I17 I 0.08507 0.17393 0.20971 1.00000
  I18 I 0.46422 0.67393 0.08886 1.00000
  I19 I 0.82607 0.91493 0.29029 1.00000
  I20 I 0.12464 0.41493 0.08886 1.00000
  I21 I 0.37536 0.96422 0.79029 1.00000
  I22 I 0.58886 0.62464 0.41493 1.00000
  I23 I 0.91114 0.82607 0.53578 1.00000
  I24 I 0.79029 0.32607 0.91493 1.00000
  I25 I 0.41114 0.37536 0.58507 1.00000
  I26 I 0.08886 0.17393 0.46422 1.00000
  I27 I 0.20971 0.67393 0.08507 1.00000
  I28 I 0.17393 0.08507 0.70971 1.00000
  I29 I 0.62464 0.03578 0.20971 1.00000
  I30 I 0.87536 0.58507 0.91114 1.00000
  I31 I 0.53578 0.32607 0.91114 1.00000
  I32 I 0.58507 0.87536 0.41114 1.00000
  I33 I 0.91493 0.82607 0.79029 1.00000
  I34 I 0.91493 0.08886 0.62464 1.00000
  I35 I 0.87536 0.29029 0.46422 1.00000
  I36 I 0.17393 0.08886 0.96422 1.00000
  I37 I 0.62464 0.58886 0.91493 1.00000
  I38 I 0.41114 0.03578 0.32607 1.00000
  I39 I 0.29029 0.41493 0.82607 1.00000
  I40 I 0.20971 0.53578 0.62464 1.00000
  I41 I 0.91114 0.08507 0.87536 1.00000
  I42 I 0.67393 0.20971 0.58507 1.00000
  I43 I 0.46422 0.79029 0.87536 1.00000
  I44 I 0.03578 0.41114 0.82607 1.00000
  I45 I 0.41493 0.29029 0.32607 1.00000
  I46 I 0.03578 0.62464 0.70971 1.00000
  I47 I 0.67393 0.46422 0.58886 1.00000
  I48 I 0.29029 0.87536 0.96422 1.00000

Get direct link