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HEAS Data Platform · Materials Science Database

U3(NiP2)2

Alexandria ALEX

Alex-ID: agm005609270 · Space group: C2/m (#12)

Basic Information

Formula
U3(NiP2)2
Alex-ID
agm005609270
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.68
ų
Cell a
3.9376
Å
Cell b
5.4406
Å
Cell c
7.6917
Å
α angle
100.44
°
β angle
90.00
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(NiP2)2
U
3.00 · 33.3%
Ni
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.7127
eV/atom
Corrected total energy
-73.4858
eV
Raw total energy
-73.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.5469
Total magnetisation
6.8118
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

U3(NiP2)2

Computed at

2023-06-27 23:38:32.875267

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: agm005609270).

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 agm005609270
data_agm005609270
_cell_length_a     3.93762
_cell_length_b     5.44055
_cell_length_c     7.69174
_cell_angle_alpha  100.43597
_cell_angle_beta   89.99999
_cell_angle_gamma  111.21549
_cell_volume       150.68333
_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 0.66245 0.32489 0.67667 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.33755 0.67511 0.32333 1.00000
  Ni1 Ni 0.61165 0.22329 0.28624 1.00000
  Ni2 Ni 0.38835 0.77671 0.71376 1.00000
  P1 P 0.71752 0.43504 0.06275 1.00000
  P2 P 0.28248 0.56496 0.93725 1.00000
  P3 P 0.93283 0.86566 0.60939 1.00000
  P4 P 0.06717 0.13434 0.39061 1.00000
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