Navigation

HEAS Data Platform · Materials Science Database

Ba3YC2N4F5

Alexandria ALEX

Alex-ID: agm010850263 · Space group: Cm (#8)

Basic Information

Formula
Ba3YC2N4F5
Alex-ID
agm010850263
Elements
5
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
247.76
ų
Cell a
6.9117
Å
Cell b
6.9117
Å
Cell c
6.6684
Å
α angle
77.20
°
β angle
77.20
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3YC2N4F5
Ba
3.00 · 20.0%
Y
1.00 · 6.7%
C
2.00 · 13.3%
N
4.00 · 26.7%
F
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.5710
eV/atom
Corrected total energy
-108.1573
eV
Raw total energy
-108.1573
eV

Electronic Structure

Indirect band gap
4.0417
eV
Direct band gap
4.2214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4E5_2_spg8

Decomposition

BaF2 Y2(CN2)3 BaCN2

Computed at

2024-11-03 11:52:11.808333

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: agm010850263).

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 agm010850263
data_agm010850263
_cell_length_a     6.91166
_cell_length_b     6.91166
_cell_length_c     6.66843
_cell_angle_alpha  77.19873
_cell_angle_beta   77.19873
_cell_angle_gamma  119.86914
_cell_volume       247.75760
_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 0.06876 0.06876 0.34855 1.00000
  Ba2 Ba 0.89993 0.56411 0.99977 1.00000
  Ba3 Ba 0.56411 0.89993 0.99977 1.00000
  Y1 Y 0.35630 0.35630 0.71671 1.00000
  C1 C 0.05547 0.51012 0.48832 1.00000
  C2 C 0.51012 0.05547 0.48832 1.00000
  N1 N 0.08258 0.66600 0.33113 1.00000
  N2 N 0.02866 0.35094 0.64801 1.00000
  N3 N 0.66600 0.08258 0.33113 1.00000
  N4 N 0.35094 0.02866 0.64801 1.00000
  F1 F 0.99746 0.99746 0.98623 1.00000
  F2 F 0.51548 0.51548 0.33707 1.00000
  F3 F 0.69504 0.69504 0.70260 1.00000
  F4 F 0.23460 0.47379 0.98721 1.00000
  F5 F 0.47379 0.23460 0.98721 1.00000
Get direct link