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Cs8UCr4(NO12)2

Alexandria ALEX

Alex-ID: agm010915428 · Space group: P-1 (#2)

Basic Information

Formula
Cs8UCr4(NO12)2
Alex-ID
agm010915428
Elements
5
Sites
39
Space group
P-1 (#2)
Crystal system
triclinic
Volume
837.88
ų
Cell a
7.8757
Å
Cell b
10.5452
Å
Cell c
10.7083
Å
α angle
108.41
°
β angle
96.35
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8UCr4(NO12)2
Cs
8.00 · 20.5%
U
1.00 · 2.6%
Cr
4.00 · 10.3%
N
2.00 · 5.1%
O
24.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0756
eV/atom
Corrected total energy
-272.4852
eV
Raw total energy
-247.5783
eV

Electronic Structure

Indirect band gap
2.1195
eV
Direct band gap
2.1207
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1335
μB

Additional Information

Prototype ID

AB2C4D8E24_2_spg2

Decomposition

Cs8UCr4(NO12)2

Computed at

2025-02-08 07:13:09.357950

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: agm010915428).

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 agm010915428
data_agm010915428
_cell_length_a     7.87569
_cell_length_b     10.54519
_cell_length_c     10.70833
_cell_angle_alpha  108.40595
_cell_angle_beta   96.34530
_cell_angle_gamma  90.34868
_cell_volume       837.87642
_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
  Cs1 Cs 0.96621 0.73867 0.24122 1.00000
  Cs2 Cs 0.75676 0.48820 0.47123 1.00000
  Cs3 Cs 0.24324 0.51180 0.52877 1.00000
  Cs4 Cs 0.61720 0.31781 0.05600 1.00000
  Cs5 Cs 0.36821 0.08336 0.34534 1.00000
  Cs6 Cs 0.03379 0.26133 0.75878 1.00000
  Cs7 Cs 0.63179 0.91664 0.65466 1.00000
  Cs8 Cs 0.38280 0.68219 0.94400 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.14165 0.88060 0.65579 1.00000
  Cr2 Cr 0.85669 0.63125 0.84832 1.00000
  Cr3 Cr 0.85835 0.11940 0.34421 1.00000
  Cr4 Cr 0.14331 0.36875 0.15168 1.00000
  N1 N 0.47874 0.69147 0.29549 1.00000
  N2 N 0.52126 0.30853 0.70451 1.00000
  O1 O 0.79149 0.54432 0.93839 1.00000
  O2 O 0.30990 0.33285 0.24031 1.00000
  O3 O 0.70383 0.19899 0.28802 1.00000
  O4 O 0.96291 0.77629 0.95500 1.00000
  O5 O 0.53011 0.32210 0.59159 1.00000
  O6 O 0.03709 0.22371 0.04500 1.00000
  O7 O 0.00911 0.76943 0.54264 1.00000
  O8 O 0.20851 0.45568 0.06161 1.00000
  O9 O 0.46989 0.67790 0.40841 1.00000
  O10 O 0.62187 0.23267 0.74493 1.00000
  O11 O 0.69010 0.66715 0.75969 1.00000
  O12 O 0.41074 0.37035 0.77628 1.00000
  O13 O 0.76959 0.01798 0.95898 1.00000
  O14 O 0.22598 0.98599 0.59226 1.00000
  O15 O 0.37813 0.76733 0.25507 1.00000
  O16 O 0.58926 0.62965 0.22372 1.00000
  O17 O 0.02953 0.97078 0.78437 1.00000
  O18 O 0.99089 0.23057 0.45736 1.00000
  O19 O 0.23041 0.98202 0.04102 1.00000
  O20 O 0.77402 0.01401 0.40774 1.00000
  O21 O 0.01125 0.45642 0.25350 1.00000
  O22 O 0.29617 0.80101 0.71198 1.00000
  O23 O 0.98875 0.54358 0.74650 1.00000
  O24 O 0.97047 0.02922 0.21563 1.00000
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