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Ba3DyC2N4F5

Alexandria ALEX

Alex-ID: agm010850255 · Space group: Cm (#8)

Basic Information

Formula
Ba3DyC2N4F5
Alex-ID
agm010850255
Elements
5
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
247.20
ų
Cell a
6.9091
Å
Cell b
6.9091
Å
Cell c
6.6606
Å
α angle
77.21
°
β angle
77.21
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3DyC2N4F5
Ba
3.00 · 20.0%
Dy
1.00 · 6.7%
C
2.00 · 13.3%
N
4.00 · 26.7%
F
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.5787
eV/atom
Corrected total energy
-106.4122
eV
Raw total energy
-106.4122
eV

Electronic Structure

Indirect band gap
4.0874
eV
Direct band gap
4.2773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4E5_2_spg8

Decomposition

BaF2 Dy2(CN2)3 BaCN2

Computed at

2024-09-25 18:05:22.025504

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: agm010850255).

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 agm010850255
data_agm010850255
_cell_length_a     6.90907
_cell_length_b     6.90907
_cell_length_c     6.66055
_cell_angle_alpha  77.21333
_cell_angle_beta   77.21333
_cell_angle_gamma  119.91232
_cell_volume       247.20057
_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 0.06909 0.06909 0.34877 1.00000
  Ba2 Ba 0.90027 0.56426 0.99948 1.00000
  Ba3 Ba 0.56426 0.90027 0.99948 1.00000
  Dy1 Dy 0.35626 0.35626 0.71715 1.00000
  C1 C 0.05556 0.51056 0.48851 1.00000
  C2 C 0.51056 0.05556 0.48851 1.00000
  N1 N 0.08281 0.66643 0.33096 1.00000
  N2 N 0.02888 0.35159 0.64849 1.00000
  N3 N 0.66643 0.08281 0.33096 1.00000
  N4 N 0.35159 0.02888 0.64849 1.00000
  F1 F 0.99899 0.99899 0.98474 1.00000
  F2 F 0.51472 0.51472 0.33844 1.00000
  F3 F 0.69398 0.69398 0.70217 1.00000
  F4 F 0.23493 0.47343 0.98686 1.00000
  F5 F 0.47343 0.23493 0.98686 1.00000
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