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UPtN3

Alexandria ALEX

Alex-ID: agm002223554 · Space group: P2_1/m (#11)

Basic Information

Formula
UPtN3
Alex-ID
agm002223554
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
134.08
ų
Cell a
4.1782
Å
Cell b
4.4133
Å
Cell c
7.3139
Å
α angle
90.00
°
β angle
83.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPtN3
U
2.00 · 20.0%
Pt
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4176
eV/atom
Formation energy
-0.5480
eV/atom
Corrected total energy
-87.9469
eV
Raw total energy
-87.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.4894
Total magnetisation
1.1740
μB

Additional Information

Prototype ID

ABC3_273_spg11

Decomposition

UN2 N2 Pt

Computed at

2018-07-12 14:38:49

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: agm002223554).

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 agm002223554
data_agm002223554
_cell_length_a     4.17818
_cell_length_b     4.41329
_cell_length_c     7.31385
_cell_angle_alpha  90.00000
_cell_angle_beta   83.82402
_cell_angle_gamma  90.00000
_cell_volume       134.08136
_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 0.95112 0.75000 0.20787 1.00000
  U2 U 0.04888 0.25000 0.79213 1.00000
  Pt1 Pt 0.47940 0.25000 0.11534 1.00000
  Pt2 Pt 0.52060 0.75000 0.88466 1.00000
  N1 N 0.22532 0.75000 0.49226 1.00000
  N2 N 0.77468 0.25000 0.50774 1.00000
  N3 N 0.97992 0.25000 0.10936 1.00000
  N4 N 0.45377 0.75000 0.37633 1.00000
  N5 N 0.54623 0.25000 0.62367 1.00000
  N6 N 0.02008 0.75000 0.89064 1.00000
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