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HEAS Data Platform · Materials Science Database

BaAlCuF7

Alexandria ALEX

Alex-ID: agm022467794 · Space group: C2/c (#15)

Basic Information

Formula
BaAlCuF7
Alex-ID
agm022467794
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
276.93
ų
Cell a
6.6147
Å
Cell b
6.6147
Å
Cell c
7.3760
Å
α angle
68.78
°
β angle
111.22
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlCuF7
Ba
2.00 · 10.0%
Al
2.00 · 10.0%
Cu
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-3.3804
eV/atom
Corrected total energy
-107.1517
eV
Raw total energy
-107.1517
eV

Electronic Structure

Indirect band gap
1.0941
eV
Direct band gap
1.1881
eV
DOS at Fermi level
-0.0181
Total magnetisation
1.8712
μB

Additional Information

Prototype ID

ABCD7_9_spg15

Decomposition

BaAlF5 CuF2

Computed at

2025-01-14 13:47:22

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: agm022467794).

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 agm022467794
data_agm022467794
_cell_length_a     6.61474
_cell_length_b     6.61474
_cell_length_c     7.37598
_cell_angle_alpha  68.77962
_cell_angle_beta   111.22038
_cell_angle_gamma  89.63666
_cell_volume       276.92703
_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 0.63812 0.63812 0.25000 1.00000
  Ba2 Ba 0.36188 0.36188 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  F1 F 0.96252 0.29871 0.85311 1.00000
  F2 F 0.70129 0.03748 0.35311 1.00000
  F3 F 0.03748 0.70129 0.14689 1.00000
  F4 F 0.29871 0.96252 0.64689 1.00000
  F5 F 0.95087 0.95087 0.75000 1.00000
  F6 F 0.04913 0.04913 0.25000 1.00000
  F7 F 0.28984 0.50177 0.02100 1.00000
  F8 F 0.71016 0.49823 0.97900 1.00000
  F9 F 0.49823 0.71016 0.52100 1.00000
  F10 F 0.01073 0.71405 0.54921 1.00000
  F11 F 0.28595 0.98927 0.04921 1.00000
  F12 F 0.71405 0.01073 0.95079 1.00000
  F13 F 0.50177 0.28984 0.47900 1.00000
  F14 F 0.98927 0.28595 0.45079 1.00000
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