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BaBe2CrF8

Alexandria ALEX

Alex-ID: agm004885573 · Space group: R-3 (#148)

Basic Information

Formula
BaBe2CrF8
Alex-ID
agm004885573
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
155.11
ų
Cell a
4.9544
Å
Cell b
4.9544
Å
Cell c
7.8375
Å
α angle
71.57
°
β angle
71.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBe2CrF8
Ba
1.00 · 8.3%
Be
2.00 · 16.7%
Cr
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-3.4935
eV/atom
Corrected total energy
-72.2848
eV
Raw total energy
-70.2718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0704
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

BaBeF4 BeF2 CrF2

Computed at

2022-08-10 08:36:13.061697

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: agm004885573).

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 agm004885573
data_agm004885573
_cell_length_a     4.95441
_cell_length_b     4.95441
_cell_length_c     7.83746
_cell_angle_alpha  71.57442
_cell_angle_beta   71.57442
_cell_angle_gamma  60.00000
_cell_volume       155.11355
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.25436 0.25436 0.23692 1.00000
  Be2 Be 0.74564 0.74564 0.76308 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18251 0.18251 0.45247 1.00000
  F2 F 0.57972 0.26687 0.17736 1.00000
  F3 F 0.81749 0.81749 0.54753 1.00000
  F4 F 0.97605 0.57972 0.17736 1.00000
  F5 F 0.02395 0.42028 0.82264 1.00000
  F6 F 0.26687 0.97605 0.17736 1.00000
  F7 F 0.73313 0.02395 0.82264 1.00000
  F8 F 0.42028 0.73313 0.82264 1.00000
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