U3Co6As5

Alexandria ALEX

Alex-ID: agm016929643 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

U3Co6As5

Alex-ID

agm016929643

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

434.35

Å³

Cell a

3.9221

Cell b

9.5239

Cell c

11.6281

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U3Co6As5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

Energy & Stability

Energy above hull

0.0259

eV/atom

Formation energy

-0.4931

eV/atom

Corrected total energy

-213.5165

Raw total energy

-213.5165

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

36.6556

Total magnetisation

9.9587

μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

U6Co20As13 U2Co7As4 U3Co3As4

Computed at

2024-12-05 03:25:25

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: agm016929643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016929643
data_agm016929643
_cell_length_a     3.92209
_cell_length_b     9.52392
_cell_length_c     11.62815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.35417
_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 0.50000 0.23966 0.66943 1.00000
  U2 U 0.00000 0.76034 0.16943 1.00000
  U3 U 0.00000 0.76034 0.83057 1.00000
  U4 U 0.50000 0.25071 0.00000 1.00000
  U5 U 0.00000 0.74929 0.50000 1.00000
  U6 U 0.50000 0.23966 0.33057 1.00000
  Co1 Co 0.50000 0.50002 0.83417 1.00000
  Co2 Co 0.00000 0.49998 0.66583 1.00000
  Co3 Co 0.00000 0.12341 0.81703 1.00000
  Co4 Co 0.00000 0.97774 0.00000 1.00000
  Co5 Co 0.50000 0.02226 0.50000 1.00000
  Co6 Co 0.50000 0.87659 0.68297 1.00000
  Co7 Co 0.50000 0.87659 0.31703 1.00000
  Co8 Co 0.00000 0.50745 0.00000 1.00000
  Co9 Co 0.50000 0.50002 0.16583 1.00000
  Co10 Co 0.00000 0.12341 0.18297 1.00000
  Co11 Co 0.50000 0.49255 0.50000 1.00000
  Co12 Co 0.00000 0.49998 0.33417 1.00000
  As1 As 0.50000 0.98914 0.86873 1.00000
  As2 As 0.50000 0.63436 0.66587 1.00000
  As3 As 0.50000 0.64887 0.00000 1.00000
  As4 As 0.00000 0.01086 0.63127 1.00000
  As5 As 0.00000 0.35113 0.50000 1.00000
  As6 As 0.50000 0.98914 0.13127 1.00000
  As7 As 0.00000 0.01086 0.36873 1.00000
  As8 As 0.50000 0.63436 0.33413 1.00000
  As9 As 0.00000 0.36564 0.83413 1.00000
  As10 As 0.00000 0.36564 0.16587 1.00000

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