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EuY2F9

Alexandria ALEX

Alex-ID: agm102017536 · Space group: P1 (#1)

Basic Information

Formula
EuY2F9
Alex-ID
agm102017536
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.35
ų
Cell a
4.3505
Å
Cell b
6.8628
Å
Cell c
7.0841
Å
α angle
61.89
°
β angle
89.67
°
γ angle
92.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuY2F9
Eu
1.00 · 8.3%
Y
2.00 · 16.7%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-4.2150
eV/atom
Corrected total energy
-86.5655
eV
Raw total energy
-86.5655
eV

Electronic Structure

Indirect band gap
0.0581
eV
Direct band gap
0.0941
eV
DOS at Fermi level
10.2696
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

EuF3 YF3

Computed at

2025-05-19 15:15:58

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: agm102017536).

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 agm102017536
data_agm102017536
_cell_length_a     4.35045
_cell_length_b     6.86276
_cell_length_c     7.08405
_cell_angle_alpha  61.89316
_cell_angle_beta   89.66958
_cell_angle_gamma  92.20896
_cell_volume       186.35257
_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
  Eu1 Eu 0.05518 0.91774 0.07835 1.00000
  Y1 Y 0.97882 0.62130 0.71352 1.00000
  Y2 Y 0.07841 0.25664 0.38981 1.00000
  F1 F 0.48014 0.61799 0.73218 1.00000
  F2 F 0.09566 0.57744 0.41648 1.00000
  F3 F 0.99000 0.55252 0.06092 1.00000
  F4 F 0.93379 0.26619 0.82068 1.00000
  F5 F 0.57639 0.27817 0.44786 1.00000
  F6 F 0.29869 0.17881 0.15322 1.00000
  F7 F 0.54982 0.85099 0.06631 1.00000
  F8 F 0.87417 0.92979 0.39804 1.00000
  F9 F 0.08894 0.95243 0.72264 1.00000
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