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K2UAsCO7

Alexandria ALEX

Alex-ID: agm010896834 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2UAsCO7
Alex-ID
agm010896834
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
448.38
ų
Cell a
5.3551
Å
Cell b
8.7037
Å
Cell c
9.6272
Å
α angle
91.75
°
β angle
91.29
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UAsCO7
K
4.00 · 16.7%
U
2.00 · 8.3%
As
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-2.4585
eV/atom
Corrected total energy
-183.1520
eV
Raw total energy
-173.3199
eV

Electronic Structure

Indirect band gap
0.3673
eV
Direct band gap
0.3821
eV
DOS at Fermi level
2.9638
Total magnetisation
2.0017
μB

Additional Information

Prototype ID

ABCD2E7_102_spg11

Decomposition

K4UC3O11 K2U2O7 As2O3 As

Computed at

2024-06-29 07:26:28.108770

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: agm010896834).

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 agm010896834
data_agm010896834
_cell_length_a     5.35513
_cell_length_b     8.70373
_cell_length_c     9.62725
_cell_angle_alpha  91.74753
_cell_angle_beta   91.28928
_cell_angle_gamma  89.44689
_cell_volume       448.38224
_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
  K1 K 0.25104 0.51916 0.75502 1.00000
  K2 K 0.25198 0.00179 0.80030 1.00000
  K3 K 0.74896 0.48084 0.24498 1.00000
  K4 K 0.74802 0.99821 0.19970 1.00000
  U1 U 0.76471 0.23948 0.62307 1.00000
  U2 U 0.23529 0.76052 0.37693 1.00000
  As1 As 0.73568 0.78906 0.61707 1.00000
  As2 As 0.26432 0.21094 0.38293 1.00000
  C1 C 0.73282 0.25586 0.91771 1.00000
  C2 C 0.26718 0.74414 0.08229 1.00000
  O1 O 0.27920 0.74963 0.95193 1.00000
  O2 O 0.94705 0.25446 0.85158 1.00000
  O3 O 0.53323 0.26007 0.83444 1.00000
  O4 O 0.75424 0.00375 0.64874 1.00000
  O5 O 0.76070 0.45619 0.62237 1.00000
  O6 O 0.17630 0.22023 0.56233 1.00000
  O7 O 0.40339 0.78031 0.59330 1.00000
  O8 O 0.59661 0.21969 0.40670 1.00000
  O9 O 0.82370 0.77977 0.43767 1.00000
  O10 O 0.23930 0.54381 0.37763 1.00000
  O11 O 0.24576 0.99625 0.35126 1.00000
  O12 O 0.46677 0.73993 0.16556 1.00000
  O13 O 0.05295 0.74554 0.14842 1.00000
  O14 O 0.72080 0.25037 0.04807 1.00000
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