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PmU(TaN2)2

Alexandria ALEX

Alex-ID: agm050358532 · Space group: I-4m2 (#119)

Basic Information

Formula
PmU(TaN2)2
Alex-ID
agm050358532
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.23
ų
Cell a
5.7030
Å
Cell b
5.7030
Å
Cell c
5.7030
Å
α angle
131.38
°
β angle
131.38
°
γ angle
71.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmU(TaN2)2
Pm
1.00 · 12.5%
U
1.00 · 12.5%
Ta
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-1.2842
eV/atom
Corrected total energy
-81.8276
eV
Raw total energy
-81.8276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2441
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

PmTaN2 UTaN2

Computed at

2024-10-22 12:25:20.659697

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: agm050358532).

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 agm050358532
data_agm050358532
_cell_length_a     5.70300
_cell_length_b     5.70300
_cell_length_c     5.70300
_cell_angle_alpha  131.38243
_cell_angle_beta   131.38243
_cell_angle_gamma  71.20618
_cell_volume       102.22604
_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
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.01361 0.51361 0.50000 1.00000
  N2 N 0.48639 0.98639 0.50000 1.00000
  N3 N 0.75627 0.75627 0.00000 1.00000
  N4 N 0.24373 0.24373 0.00000 1.00000
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