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U6Co3Ni3As8

Alexandria ALEX

Alex-ID: agm016743178 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
U6Co3Ni3As8
Alex-ID
agm016743178
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
352.48
ų
Cell a
7.7085
Å
Cell b
7.7085
Å
Cell c
8.8653
Å
α angle
54.88
°
β angle
54.88
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Co3Ni3As8
U
6.00 · 30.0%
Co
3.00 · 15.0%
Ni
3.00 · 15.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6501
eV/atom
Corrected total energy
-156.6494
eV
Raw total energy
-156.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
30.0881
Total magnetisation
9.0376
μB

Additional Information

Prototype ID

A3B3C6D8_0_spg5

Decomposition

U6Co3Ni3As8

Computed at

2024-11-03 13:01:02.327504

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: agm016743178).

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 agm016743178
data_agm016743178
_cell_length_a     7.70854
_cell_length_b     7.70854
_cell_length_c     8.86534
_cell_angle_alpha  54.88379
_cell_angle_beta   54.88379
_cell_angle_gamma  70.55629
_cell_volume       352.47662
_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 0.36979 0.87446 0.12453 1.00000
  U2 U 0.12554 0.63021 0.87547 1.00000
  U3 U 0.63058 0.36942 0.00000 1.00000
  U4 U 0.86888 0.13112 0.50000 1.00000
  U5 U 0.24876 0.24475 0.62544 1.00000
  U6 U 0.75525 0.75124 0.37456 1.00000
  Co1 Co 0.87514 0.37320 0.62500 1.00000
  Co2 Co 0.62680 0.12486 0.37500 1.00000
  Co3 Co 0.12627 0.87373 0.00000 1.00000
  Ni1 Ni 0.37426 0.62574 0.50000 1.00000
  Ni2 Ni 0.24881 0.25020 0.12529 1.00000
  Ni3 Ni 0.74980 0.75119 0.87471 1.00000
  As1 As 0.50001 0.33724 0.74982 1.00000
  As2 As 0.83527 0.00037 0.91489 1.00000
  As3 As 0.99963 0.16473 0.08511 1.00000
  As4 As 0.66276 0.49999 0.25018 1.00000
  As5 As 0.33752 0.99993 0.41325 1.00000
  As6 As 0.50018 0.83533 0.74959 1.00000
  As7 As 0.00007 0.66248 0.58675 1.00000
  As8 As 0.16467 0.49982 0.25041 1.00000
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