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UPHN3

Alexandria ALEX

Alex-ID: agm007654798 · Space group: P1 (#1)

Basic Information

Formula
UPHN3
Alex-ID
agm007654798
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.08
ų
Cell a
5.5716
Å
Cell b
5.8942
Å
Cell c
6.0767
Å
α angle
64.24
°
β angle
69.77
°
γ angle
77.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPHN3
U
2.00 · 16.7%
P
2.00 · 16.7%
H
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3765
eV/atom
Formation energy
-0.6704
eV/atom
Corrected total energy
-95.6354
eV
Raw total energy
-95.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
10.1350
Total magnetisation
6.0032
μB

Additional Information

Prototype ID

ABCD3_548_spg12

Decomposition

PH4N3 PHN2 U4N7 P

Computed at

2024-02-08 01:31:01

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: agm007654798).

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 agm007654798
data_agm007654798
_cell_length_a     5.57161
_cell_length_b     5.89420
_cell_length_c     6.07673
_cell_angle_alpha  64.24360
_cell_angle_beta   69.77034
_cell_angle_gamma  77.32447
_cell_volume       168.08143
_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 0.08143 0.49581 0.70216 1.00000
  U2 U 0.63888 0.06766 0.75411 1.00000
  P1 P 0.55848 0.33362 0.13102 1.00000
  P2 P 0.13895 0.19492 0.37611 1.00000
  H1 H 0.87470 0.00832 0.18549 1.00000
  H2 H 0.73750 0.60686 0.15651 1.00000
  N1 N 0.40300 0.22661 0.44489 1.00000
  N2 N 0.80024 0.14543 0.04317 1.00000
  N3 N 0.66544 0.61451 0.01524 1.00000
  N4 N 0.03806 0.91822 0.50063 1.00000
  N5 N 0.90866 0.38312 0.47145 1.00000
  N6 N 0.30696 0.31173 0.05121 1.00000
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