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ErBeNF6

Alexandria ALEX

Alex-ID: agm005249454 · Space group: P2_1/m (#11)

Basic Information

Formula
ErBeNF6
Alex-ID
agm005249454
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.16
ų
Cell a
5.7664
Å
Cell b
6.7231
Å
Cell c
7.6562
Å
α angle
63.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBeNF6
Er
2.00 · 11.1%
Be
2.00 · 11.1%
N
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5500
eV/atom
Formation energy
-2.7763
eV/atom
Corrected total energy
-99.5026
eV
Raw total energy
-99.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
2.1855
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_616_spg11

Decomposition

ErF3 BeF2 N2 NF3

Computed at

2023-05-07 14:14:47.887284

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: agm005249454).

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 agm005249454
data_agm005249454
_cell_length_a     5.76644
_cell_length_b     6.72314
_cell_length_c     7.65615
_cell_angle_alpha  63.72847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.15902
_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
  Er1 Er 0.75000 0.60640 0.77989 1.00000
  Er2 Er 0.25000 0.39360 0.22011 1.00000
  Be1 Be 0.75000 0.21597 0.55901 1.00000
  Be2 Be 0.25000 0.78403 0.44099 1.00000
  N1 N 0.75000 0.79700 0.11823 1.00000
  N2 N 0.25000 0.20300 0.88177 1.00000
  F1 F 0.53154 0.28145 0.42332 1.00000
  F2 F 0.46846 0.71855 0.57668 1.00000
  F3 F 0.03154 0.71855 0.57668 1.00000
  F4 F 0.96846 0.28145 0.42332 1.00000
  F5 F 0.75000 0.34507 0.68452 1.00000
  F6 F 0.25000 0.65493 0.31548 1.00000
  F7 F 0.45498 0.34884 0.96936 1.00000
  F8 F 0.54502 0.65116 0.03064 1.00000
  F9 F 0.95498 0.65116 0.03064 1.00000
  F10 F 0.04502 0.34884 0.96936 1.00000
  F11 F 0.75000 0.96313 0.69483 1.00000
  F12 F 0.25000 0.03687 0.30517 1.00000
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