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UI2Cl

Alexandria ALEX

Alex-ID: agm005697955 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
UI2Cl
Alex-ID
agm005697955
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.14
ų
Cell a
4.1087
Å
Cell b
7.8417
Å
Cell c
9.8116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UI2Cl
U
2.00 · 25.0%
I
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2727
eV/atom
Corrected total energy
-41.4664
eV
Raw total energy
-41.4664
eV

Electronic Structure

Indirect band gap
0.1347
eV
Direct band gap
0.1975
eV
DOS at Fermi level
7.0456
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2_987_spg63

Decomposition

UI2Cl

Computed at

2023-07-11 21:58:10.868490

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: agm005697955).

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 agm005697955
data_agm005697955
_cell_length_a     4.10867
_cell_length_b     7.84171
_cell_length_c     9.81164
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14292
_cell_volume       305.14497
_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 0.24158 0.48316 0.75000 1.00000
  U2 U 0.75842 0.51684 0.25000 1.00000
  I1 I 0.14621 0.29177 0.06154 1.00000
  I2 I 0.85379 0.70823 0.93846 1.00000
  I3 I 0.85379 0.70823 0.56154 1.00000
  I4 I 0.14621 0.29177 0.43846 1.00000
  Cl1 Cl 0.62199 0.24329 0.75000 1.00000
  Cl2 Cl 0.37801 0.75671 0.25000 1.00000
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