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U3Ni6As5

Alexandria ALEX

Alex-ID: agm005708439 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
U3Ni6As5
Alex-ID
agm005708439
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
446.28
ų
Cell a
3.9607
Å
Cell b
9.3693
Å
Cell c
12.0263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ni6As5
U
6.00 · 21.4%
Ni
12.00 · 42.9%
As
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5477
eV/atom
Corrected total energy
-198.9665
eV
Raw total energy
-198.9665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
45.6598
Total magnetisation
10.7348
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

U3Ni6As5

Computed at

2023-06-30 14:43:15.929752

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: agm005708439).

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 agm005708439
data_agm005708439
_cell_length_a     3.96067
_cell_length_b     9.36932
_cell_length_c     12.02634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.28268
_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 0.00000 0.25266 0.66537 1.00000
  U2 U 0.50000 0.74734 0.16537 1.00000
  U3 U 0.50000 0.74734 0.83463 1.00000
  U4 U 0.00000 0.25043 0.00000 1.00000
  U5 U 0.50000 0.74957 0.50000 1.00000
  U6 U 0.00000 0.25266 0.33463 1.00000
  Ni1 Ni 0.00000 0.99892 0.83316 1.00000
  Ni2 Ni 0.50000 0.00108 0.66684 1.00000
  Ni3 Ni 0.50000 0.39131 0.81980 1.00000
  Ni4 Ni 0.50000 0.51669 0.00000 1.00000
  Ni5 Ni 0.00000 0.48331 0.50000 1.00000
  Ni6 Ni 0.00000 0.60869 0.68020 1.00000
  Ni7 Ni 0.00000 0.60869 0.31980 1.00000
  Ni8 Ni 0.50000 0.00041 0.00000 1.00000
  Ni9 Ni 0.00000 0.99892 0.16684 1.00000
  Ni10 Ni 0.50000 0.39131 0.18020 1.00000
  Ni11 Ni 0.00000 0.99959 0.50000 1.00000
  Ni12 Ni 0.50000 0.00108 0.33316 1.00000
  As1 As 0.00000 0.51693 0.86884 1.00000
  As2 As 0.00000 0.85764 0.66637 1.00000
  As3 As 0.00000 0.84795 0.00000 1.00000
  As4 As 0.50000 0.48307 0.63116 1.00000
  As5 As 0.50000 0.15205 0.50000 1.00000
  As6 As 0.00000 0.51693 0.13116 1.00000
  As7 As 0.50000 0.48307 0.36884 1.00000
  As8 As 0.00000 0.85764 0.33363 1.00000
  As9 As 0.50000 0.14236 0.83363 1.00000
  As10 As 0.50000 0.14236 0.16637 1.00000
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