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UMnInCl6

Alexandria ALEX

Alex-ID: agm005091908 · Space group: P-31c (#163)

Basic Information

Formula
UMnInCl6
Alex-ID
agm005091908
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
578.65
ų
Cell a
6.9495
Å
Cell b
6.9495
Å
Cell c
13.8349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnInCl6
U
2.00 · 11.1%
Mn
2.00 · 11.1%
In
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-1.6768
eV/atom
Corrected total energy
-91.6842
eV
Raw total energy
-91.6842
eV

Electronic Structure

Indirect band gap
0.2021
eV
Direct band gap
0.2125
eV
DOS at Fermi level
20.0944
Total magnetisation
15.7585
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

UCl4 U(InCl3)2 MnCl2 Mn

Computed at

2022-08-06 14:51:51.839079

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: agm005091908).

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 agm005091908
data_agm005091908
_cell_length_a     6.94952
_cell_length_b     6.94952
_cell_length_c     13.83488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       578.65007
_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 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Mn1 Mn 0.33333 0.66667 0.25000 1.00000
  Mn2 Mn 0.66667 0.33333 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.61879 0.64024 0.14203 1.00000
  Cl2 Cl 0.02145 0.38121 0.14203 1.00000
  Cl3 Cl 0.38121 0.02145 0.64203 1.00000
  Cl4 Cl 0.97855 0.61879 0.85797 1.00000
  Cl5 Cl 0.35976 0.38121 0.35797 1.00000
  Cl6 Cl 0.02145 0.64024 0.35797 1.00000
  Cl7 Cl 0.64024 0.02145 0.85797 1.00000
  Cl8 Cl 0.61879 0.97855 0.35797 1.00000
  Cl9 Cl 0.97855 0.35976 0.64203 1.00000
  Cl10 Cl 0.35976 0.97855 0.14203 1.00000
  Cl11 Cl 0.64024 0.61879 0.64203 1.00000
  Cl12 Cl 0.38121 0.35976 0.85797 1.00000
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