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HEAS Data Platform · Materials Science Database

U(NiAs)3

Alexandria ALEX

Alex-ID: agm005403113 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
U(NiAs)3
Alex-ID
agm005403113
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
257.88
ų
Cell a
6.3651
Å
Cell b
6.3651
Å
Cell c
6.3651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(NiAs)3
Ni
6.00 · 42.9%
As
6.00 · 42.9%
U
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3569
eV/atom
Formation energy
-0.1201
eV/atom
Corrected total energy
-86.8588
eV
Raw total energy
-86.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8503
Total magnetisation
5.1736
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

U5Ni19As12 UNiAs2 Ni11As8

Computed at

2022-10-05 16:14:04

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: agm005403113).

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 agm005403113
data_agm005403113
_cell_length_a     6.36508
_cell_length_b     6.36508
_cell_length_c     6.36508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.87623
_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
  Ni1 Ni 0.00000 0.25000 0.50000 1.00000
  Ni2 Ni 0.00000 0.75000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.75000 1.00000
  Ni4 Ni 0.75000 0.50000 0.00000 1.00000
  Ni5 Ni 0.50000 0.00000 0.25000 1.00000
  Ni6 Ni 0.25000 0.50000 0.00000 1.00000
  As1 As 0.25000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.25000 1.00000
  As3 As 0.50000 0.75000 0.00000 1.00000
  As4 As 0.75000 0.00000 0.50000 1.00000
  As5 As 0.00000 0.50000 0.75000 1.00000
  As6 As 0.50000 0.25000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
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