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BaTaF7

Alexandria ALEX

Alex-ID: agm024192847 · Space group: P2_1/m (#11)

Basic Information

Formula
BaTaF7
Alex-ID
agm024192847
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.94
ų
Cell a
7.5925
Å
Cell b
5.1218
Å
Cell c
7.1156
Å
α angle
85.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTaF7
Ba
2.00 · 11.1%
Ta
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8964
eV/atom
Corrected total energy
-117.5729
eV
Raw total energy
-117.5729
eV

Electronic Structure

Indirect band gap
5.5751
eV
Direct band gap
5.6166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC7_12_spg11

Decomposition

BaTaF7

Computed at

2024-09-26 04:48:13.565423

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: agm024192847).

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 agm024192847
data_agm024192847
_cell_length_a     7.59245
_cell_length_b     5.12183
_cell_length_c     7.11564
_cell_angle_alpha  85.72379
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.93742
_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 0.25000 0.02921 0.18906 1.00000
  Ba2 Ba 0.75000 0.97079 0.81094 1.00000
  Ta1 Ta 0.25000 0.46163 0.72187 1.00000
  Ta2 Ta 0.75000 0.53837 0.27813 1.00000
  F1 F 0.25000 0.64190 0.46504 1.00000
  F2 F 0.53586 0.33192 0.28033 1.00000
  F3 F 0.75000 0.35810 0.53496 1.00000
  F4 F 0.03586 0.66808 0.71967 1.00000
  F5 F 0.25000 0.17920 0.55227 1.00000
  F6 F 0.08086 0.19977 0.85185 1.00000
  F7 F 0.41914 0.19977 0.85185 1.00000
  F8 F 0.58086 0.80023 0.14815 1.00000
  F9 F 0.96414 0.33192 0.28033 1.00000
  F10 F 0.75000 0.82080 0.44773 1.00000
  F11 F 0.46414 0.66808 0.71967 1.00000
  F12 F 0.75000 0.42563 0.01316 1.00000
  F13 F 0.91914 0.80023 0.14815 1.00000
  F14 F 0.25000 0.57437 0.98684 1.00000
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