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HEAS Data Platform · Materials Science Database

U2Cl4F5

Alexandria ALEX

Alex-ID: agm005679089 · Space group: P2/m (#10)

Basic Information

Formula
U2Cl4F5
Alex-ID
agm005679089
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.44
ų
Cell a
4.3412
Å
Cell b
6.0227
Å
Cell c
10.0979
Å
α angle
86.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Cl4F5
U
2.00 · 18.2%
Cl
4.00 · 36.4%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-3.0710
eV/atom
Corrected total energy
-68.4754
eV
Raw total energy
-68.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.5271
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B4C5_782_spg10

Decomposition

UCl4F UF4

Computed at

2023-06-21 15:10:28.873684

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: agm005679089).

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 agm005679089
data_agm005679089
_cell_length_a     4.34116
_cell_length_b     6.02269
_cell_length_c     10.09789
_cell_angle_alpha  86.22198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.44033
_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 0.00000 0.93681 0.72843 1.00000
  U2 U 0.00000 0.06319 0.27157 1.00000
  Cl1 Cl 0.50000 0.18780 0.64958 1.00000
  Cl2 Cl 0.50000 0.25112 0.13798 1.00000
  Cl3 Cl 0.50000 0.81220 0.35042 1.00000
  Cl4 Cl 0.50000 0.74888 0.86202 1.00000
  F1 F 0.00000 0.83421 0.13346 1.00000
  F2 F 0.00000 0.36786 0.34567 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.00000 0.63214 0.65433 1.00000
  F5 F 0.00000 0.16579 0.86654 1.00000
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