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HEAS Data Platform · Materials Science Database

UNi2As

Alexandria ALEX

Alex-ID: agm005679974 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
UNi2As
Alex-ID
agm005679974
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.86
ų
Cell a
4.0191
Å
Cell b
5.4674
Å
Cell c
6.1099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi2As
U
2.00 · 25.0%
Ni
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-58.2948
eV
Raw total energy
-58.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
10.9753
Total magnetisation
2.5903
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

U3Ni3As4 UNi5

Computed at

2023-07-14 16:26:55.672682

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: agm005679974).

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 agm005679974
data_agm005679974
_cell_length_a     4.01909
_cell_length_b     5.46736
_cell_length_c     6.10991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.56477
_cell_volume       124.86024
_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 0.92259 0.84517 0.25000 1.00000
  U2 U 0.07741 0.15483 0.75000 1.00000
  Ni1 Ni 0.37998 0.75996 0.95219 1.00000
  Ni2 Ni 0.62002 0.24004 0.04781 1.00000
  Ni3 Ni 0.62002 0.24004 0.45219 1.00000
  Ni4 Ni 0.37998 0.75996 0.54781 1.00000
  As1 As 0.20754 0.41509 0.25000 1.00000
  As2 As 0.79246 0.58491 0.75000 1.00000
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