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KBa2AcF8

Alexandria ALEX

Alex-ID: agm077689728 · Space group: I4/mmm (#139)

Basic Information

Formula
KBa2AcF8
Alex-ID
agm077689728
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.75
ų
Cell a
7.5373
Å
Cell b
7.5373
Å
Cell c
7.5373
Å
α angle
131.12
°
β angle
131.12
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2AcF8
K
1.00 · 8.3%
Ba
2.00 · 16.7%
Ac
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.1257
eV/atom
Corrected total energy
-69.9283
eV
Raw total energy
-69.9283
eV

Electronic Structure

Indirect band gap
6.5656
eV
Direct band gap
6.5656
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0101
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

KAcF4 BaF2

Computed at

2025-01-09 12:47:01

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: agm077689728).

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 agm077689728
data_agm077689728
_cell_length_a     7.53731
_cell_length_b     7.53731
_cell_length_c     7.53731
_cell_angle_alpha  131.12357
_cell_angle_beta   131.12357
_cell_angle_gamma  71.61682
_cell_volume       237.74643
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  F1 F 0.85483 0.38987 0.00000 1.00000
  F2 F 0.61013 0.61013 0.46496 1.00000
  F3 F 0.38987 0.85483 0.00000 1.00000
  F4 F 0.14517 0.14517 0.53504 1.00000
  F5 F 0.85483 0.85483 0.46496 1.00000
  F6 F 0.61013 0.14517 0.00000 1.00000
  F7 F 0.38987 0.38987 0.53504 1.00000
  F8 F 0.14517 0.61013 0.00000 1.00000
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