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YbBeNF6

Alexandria ALEX

Alex-ID: agm003221982 · Space group: P2_1/m (#11)

Basic Information

Formula
YbBeNF6
Alex-ID
agm003221982
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.22
ų
Cell a
6.9563
Å
Cell b
7.0003
Å
Cell c
5.7297
Å
α angle
85.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbBeNF6
Be
2.00 · 11.1%
N
2.00 · 11.1%
Yb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3099
eV/atom
Formation energy
-2.6978
eV/atom
Corrected total energy
-92.0163
eV
Raw total energy
-92.0163
eV

Electronic Structure

Indirect band gap
0.0429
eV
Direct band gap
0.0600
eV
DOS at Fermi level
45.0153
Total magnetisation
-0.6100
μB

Additional Information

Prototype ID

ABCD6_102_spg11

Decomposition

YbF3 BeF2 N2 NF3

Computed at

2021-12-30 05:03:55

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: agm003221982).

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 agm003221982
data_agm003221982
_cell_length_a     6.95630
_cell_length_b     7.00033
_cell_length_c     5.72971
_cell_angle_alpha  85.67764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.22250
_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
  Be1 Be 0.25000 0.75044 0.44488 1.00000
  Be2 Be 0.75000 0.24956 0.55512 1.00000
  N1 N 0.25000 0.20213 0.76976 1.00000
  N2 N 0.75000 0.79787 0.23024 1.00000
  Yb1 Yb 0.25000 0.25828 0.33157 1.00000
  Yb2 Yb 0.75000 0.74172 0.66843 1.00000
  F1 F 0.43667 0.73976 0.59927 1.00000
  F2 F 0.56333 0.26024 0.40073 1.00000
  F3 F 0.93667 0.26024 0.40073 1.00000
  F4 F 0.06333 0.73976 0.59927 1.00000
  F5 F 0.25000 0.57419 0.29197 1.00000
  F6 F 0.75000 0.42581 0.70803 1.00000
  F7 F 0.59309 0.74854 0.08969 1.00000
  F8 F 0.40691 0.25146 0.91031 1.00000
  F9 F 0.09309 0.25146 0.91031 1.00000
  F10 F 0.90691 0.74854 0.08969 1.00000
  F11 F 0.25000 0.94578 0.29389 1.00000
  F12 F 0.75000 0.05422 0.70611 1.00000
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