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UClF3

Alexandria ALEX

Alex-ID: agm003711642 · Space group: Pmn2_1 (#31)

Basic Information

Formula
UClF3
Alex-ID
agm003711642
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
193.51
ų
Cell a
5.5910
Å
Cell b
5.1052
Å
Cell c
6.7795
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UClF3
U
2.00 · 20.0%
Cl
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-3.4557
eV/atom
Corrected total energy
-68.1640
eV
Raw total energy
-68.1640
eV

Electronic Structure

Indirect band gap
0.0463
eV
Direct band gap
0.0463
eV
DOS at Fermi level
8.1962
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_1645_spg31

Decomposition

UCl4 UF4

Computed at

2022-04-15 21:16:13.570174

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: agm003711642).

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 agm003711642
data_agm003711642
_cell_length_a     5.59105
_cell_length_b     5.10522
_cell_length_c     6.77945
_cell_angle_alpha  89.99479
_cell_angle_beta   89.99955
_cell_angle_gamma  90.00258
_cell_volume       193.50927
_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 0.17744 0.73426 0.70074 1.00000
  U2 U 0.67744 0.61853 0.20076 1.00000
  Cl1 Cl 0.41102 0.28306 0.70098 1.00000
  Cl2 Cl 0.91099 0.06974 0.20053 1.00000
  F1 F 0.42252 0.33361 0.20114 1.00000
  F2 F 0.43349 0.78739 0.96725 1.00000
  F3 F 0.93367 0.56526 0.46707 1.00000
  F4 F 0.92249 0.01915 0.70053 1.00000
  F5 F 0.93349 0.56535 0.93428 1.00000
  F6 F 0.43370 0.78753 0.43442 1.00000
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