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Eu4O3F7

Alexandria ALEX

Alex-ID: agm005278653 · Space group: P2 (#3)

Basic Information

Formula
Eu4O3F7
Alex-ID
agm005278653
Elements
3
Sites
14
Space group
P2 (#3)
Crystal system
monoclinic
Volume
183.26
ų
Cell a
5.7487
Å
Cell b
5.4306
Å
Cell c
5.8713
Å
α angle
88.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu4O3F7
Eu
4.00 · 28.6%
O
3.00 · 21.4%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-3.4923
eV/atom
Corrected total energy
-114.8081
eV
Raw total energy
-112.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.3979
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

A3B4C7_16_spg3

Decomposition

EuOF EuO4 Eu2F5

Computed at

2023-05-06 18:44:39.007580

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: agm005278653).

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 agm005278653
data_agm005278653
_cell_length_a     5.74868
_cell_length_b     5.43058
_cell_length_c     5.87128
_cell_angle_alpha  88.96728
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.26348
_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 0.27803 0.27361 0.75275 1.00000
  Eu2 Eu 0.79455 0.23480 0.24909 1.00000
  Eu3 Eu 0.79455 0.76520 0.75091 1.00000
  Eu4 Eu 0.27803 0.72639 0.24725 1.00000
  O1 O 0.04350 0.50000 0.00000 1.00000
  O2 O 0.02794 0.00000 0.00000 1.00000
  O3 O 0.00111 0.50000 0.50000 1.00000
  F1 F 0.56585 0.50000 0.00000 1.00000
  F2 F 0.50264 0.00000 0.00000 1.00000
  F3 F 0.39412 0.68665 0.64839 1.00000
  F4 F 0.39412 0.31335 0.35161 1.00000
  F5 F 0.68392 0.81486 0.34940 1.00000
  F6 F 0.68392 0.18514 0.65060 1.00000
  F7 F 0.07652 0.00000 0.50000 1.00000
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