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HEAS Data Platform · Materials Science Database

CaLa6NiI12

Alexandria ALEX

Alex-ID: agm022294239 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaLa6NiI12
Alex-ID
agm022294239
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
878.33
ų
Cell a
10.1701
Å
Cell b
10.1701
Å
Cell c
10.1701
Å
α angle
106.90
°
β angle
106.90
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa6NiI12
Ca
1.00 · 5.0%
La
6.00 · 30.0%
Ni
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.3467
eV/atom
Corrected total energy
-82.8868
eV
Raw total energy
-82.8868
eV

Electronic Structure

Indirect band gap
0.1799
eV
Direct band gap
0.2215
eV
DOS at Fermi level
6.9677
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

LaI2 La3Ni4 CaI2 La4NiI5

Computed at

2024-12-24 04:54:55

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: agm022294239).

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 agm022294239
data_agm022294239
_cell_length_a     10.17006
_cell_length_b     10.17006
_cell_length_c     10.17006
_cell_angle_alpha  106.90293
_cell_angle_beta   106.90293
_cell_angle_gamma  106.90293
_cell_volume       878.33409
_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 0.50000 0.50000 0.50000 1.00000
  La1 La 0.10354 0.30348 0.02430 1.00000
  La2 La 0.69652 0.97570 0.89646 1.00000
  La3 La 0.89646 0.69652 0.97570 1.00000
  La4 La 0.97570 0.89646 0.69652 1.00000
  La5 La 0.02430 0.10354 0.30348 1.00000
  La6 La 0.30348 0.02430 0.10354 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  I1 I 0.61771 0.83600 0.53464 1.00000
  I2 I 0.32459 0.93403 0.77842 1.00000
  I3 I 0.77842 0.32459 0.93403 1.00000
  I4 I 0.93403 0.77842 0.32459 1.00000
  I5 I 0.46536 0.38229 0.16400 1.00000
  I6 I 0.83600 0.53464 0.61771 1.00000
  I7 I 0.06597 0.22158 0.67541 1.00000
  I8 I 0.22158 0.67541 0.06597 1.00000
  I9 I 0.67541 0.06597 0.22158 1.00000
  I10 I 0.16400 0.46536 0.38229 1.00000
  I11 I 0.38229 0.16400 0.46536 1.00000
  I12 I 0.53464 0.61771 0.83600 1.00000
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