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BaLaI5

Alexandria ALEX

Alex-ID: agm005287523 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaLaI5
Alex-ID
agm005287523
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,386.34
ų
Cell a
11.5786
Å
Cell b
9.1459
Å
Cell c
15.3296
Å
α angle
58.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaI5
Ba
4.00 · 14.3%
La
4.00 · 14.3%
I
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.5836
eV/atom
Corrected total energy
-102.7428
eV
Raw total energy
-102.7428
eV

Electronic Structure

Indirect band gap
2.5353
eV
Direct band gap
2.5353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1414_spg14

Decomposition

LaI3 BaI2

Computed at

2023-05-11 09:41:19.934444

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: agm005287523).

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 agm005287523
data_agm005287523
_cell_length_a     11.57863
_cell_length_b     9.14592
_cell_length_c     15.32962
_cell_angle_alpha  58.64877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1386.34386
_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
  Ba1 Ba 0.50009 0.17305 0.70345 1.00000
  Ba2 Ba 0.99991 0.17305 0.20345 1.00000
  Ba3 Ba 0.00009 0.82695 0.79655 1.00000
  Ba4 Ba 0.49991 0.82695 0.29655 1.00000
  La1 La 0.35207 0.49790 0.86712 1.00000
  La2 La 0.85207 0.50210 0.63288 1.00000
  La3 La 0.14793 0.49790 0.36712 1.00000
  La4 La 0.64793 0.50210 0.13288 1.00000
  I1 I 0.31688 0.13978 0.88829 1.00000
  I2 I 0.79065 0.11204 0.80615 1.00000
  I3 I 0.82612 0.45765 0.98836 1.00000
  I4 I 0.07276 0.48848 0.76561 1.00000
  I5 I 0.52491 0.74071 0.91214 1.00000
  I6 I 0.02491 0.25929 0.58786 1.00000
  I7 I 0.57276 0.51152 0.73439 1.00000
  I8 I 0.18312 0.13978 0.38829 1.00000
  I9 I 0.32612 0.54235 0.51164 1.00000
  I10 I 0.70935 0.11204 0.30615 1.00000
  I11 I 0.29065 0.88796 0.69385 1.00000
  I12 I 0.67388 0.45765 0.48836 1.00000
  I13 I 0.81688 0.86022 0.61171 1.00000
  I14 I 0.42724 0.48848 0.26561 1.00000
  I15 I 0.97509 0.74071 0.41214 1.00000
  I16 I 0.47509 0.25929 0.08786 1.00000
  I17 I 0.92724 0.51152 0.23439 1.00000
  I18 I 0.17388 0.54235 0.01164 1.00000
  I19 I 0.20935 0.88796 0.19385 1.00000
  I20 I 0.68312 0.86022 0.11171 1.00000
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