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U2F7

Alexandria ALEX

Alex-ID: agm024271381 · Space group: P2_1/m (#11)

Basic Information

Formula
U2F7
Alex-ID
agm024271381
Elements
2
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
344.28
ų
Cell a
6.3869
Å
Cell b
6.3083
Å
Cell c
8.7620
Å
α angle
90.00
°
β angle
102.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2F7
U
4.00 · 22.2%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-3.9019
eV/atom
Corrected total energy
-135.2745
eV
Raw total energy
-135.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.1681
Total magnetisation
-0.2578
μB

Additional Information

Prototype ID

A2B7_1_spg36

Decomposition

U4F15 U

Computed at

2025-01-19 12:03:06

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: agm024271381).

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 agm024271381
data_agm024271381
_cell_length_a     6.38690
_cell_length_b     6.30827
_cell_length_c     8.76197
_cell_angle_alpha  90.00000
_cell_angle_beta   102.77775
_cell_angle_gamma  90.00000
_cell_volume       344.27959
_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
  U1 U 0.65085 0.75000 0.68829 1.00000
  U2 U 0.34915 0.25000 0.31171 1.00000
  U3 U 0.81742 0.75000 0.22642 1.00000
  U4 U 0.18258 0.25000 0.77358 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.91043 0.01413 0.75110 1.00000
  F4 F 0.08957 0.51413 0.24890 1.00000
  F5 F 0.91043 0.48587 0.75110 1.00000
  F6 F 0.08957 0.98587 0.24890 1.00000
  F7 F 0.42043 0.51701 0.79048 1.00000
  F8 F 0.57957 0.01701 0.20952 1.00000
  F9 F 0.77537 0.75000 0.96743 1.00000
  F10 F 0.22463 0.25000 0.03257 1.00000
  F11 F 0.85892 0.75000 0.48547 1.00000
  F12 F 0.14108 0.25000 0.51453 1.00000
  F13 F 0.42043 0.98299 0.79048 1.00000
  F14 F 0.57957 0.48299 0.20952 1.00000
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