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HEAS Data Platform · Materials Science Database

BaLiErF6

Alexandria ALEX

Alex-ID: agm005072087 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
BaLiErF6
Alex-ID
agm005072087
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
308.44
ų
Cell a
5.6028
Å
Cell b
5.6028
Å
Cell c
11.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiErF6
Ba
2.00 · 11.1%
Li
2.00 · 11.1%
Er
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-4.0675
eV/atom
Corrected total energy
-107.0605
eV
Raw total energy
-107.0605
eV

Electronic Structure

Indirect band gap
6.9279
eV
Direct band gap
6.9279
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ba2ErF7 LiErF4 LiF

Computed at

2022-08-07 21:53:51.052990

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: agm005072087).

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 agm005072087
data_agm005072087
_cell_length_a     5.60277
_cell_length_b     5.60277
_cell_length_c     11.34568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       308.43721
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.66667 0.33333 0.25000 1.00000
  Li2 Li 0.33333 0.66667 0.75000 1.00000
  Er1 Er 0.33333 0.66667 0.25000 1.00000
  Er2 Er 0.66667 0.33333 0.75000 1.00000
  F1 F 0.63406 0.62687 0.14527 1.00000
  F2 F 0.99281 0.36594 0.14527 1.00000
  F3 F 0.36594 0.99282 0.64527 1.00000
  F4 F 0.00719 0.63406 0.85473 1.00000
  F5 F 0.37313 0.36594 0.35473 1.00000
  F6 F 0.99281 0.62687 0.35473 1.00000
  F7 F 0.62687 0.99282 0.85473 1.00000
  F8 F 0.63406 0.00718 0.35473 1.00000
  F9 F 0.00719 0.37313 0.64527 1.00000
  F10 F 0.37313 0.00718 0.14527 1.00000
  F11 F 0.62687 0.63406 0.64527 1.00000
  F12 F 0.36594 0.37313 0.85473 1.00000
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