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UNi7(AsP)2

Alexandria ALEX

Alex-ID: agm004593201 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UNi7(AsP)2
Alex-ID
agm004593201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.90
ų
Cell a
3.7527
Å
Cell b
3.7527
Å
Cell c
12.0990
Å
α angle
86.98
°
β angle
86.98
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi7(AsP)2
U
1.00 · 8.3%
Ni
7.00 · 58.3%
As
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-75.6475
eV
Raw total energy
-75.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.4835
Total magnetisation
2.2428
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

U(Ni2P)2 UNi5As3 Ni3P Ni11As8

Computed at

2022-06-26 05:06:25.409815

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: agm004593201).

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 agm004593201
data_agm004593201
_cell_length_a     3.75272
_cell_length_b     3.75272
_cell_length_c     12.09900
_cell_angle_alpha  86.98427
_cell_angle_beta   86.98427
_cell_angle_gamma  88.98487
_cell_volume       169.89842
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.34020 0.34020 0.41974 1.00000
  Ni3 Ni 0.65980 0.65980 0.58026 1.00000
  Ni4 Ni 0.85616 0.34644 0.26816 1.00000
  Ni5 Ni 0.34644 0.85616 0.26816 1.00000
  Ni6 Ni 0.65356 0.14384 0.73184 1.00000
  Ni7 Ni 0.14384 0.65356 0.73184 1.00000
  As1 As 0.82199 0.82199 0.39711 1.00000
  As2 As 0.17801 0.17801 0.60289 1.00000
  P1 P 0.62613 0.62613 0.82930 1.00000
  P2 P 0.37387 0.37387 0.17070 1.00000
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