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PmU(TaN2)2

Alexandria ALEX

Alex-ID: agm021421335 · Space group: Imma (#74)

Basic Information

Formula
PmU(TaN2)2
Alex-ID
agm021421335
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
202.23
ų
Cell a
6.5855
Å
Cell b
6.5855
Å
Cell c
6.5855
Å
α angle
120.52
°
β angle
119.27
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmU(TaN2)2
Pm
2.00 · 12.5%
U
2.00 · 12.5%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.4114
eV/atom
Corrected total energy
-165.6906
eV
Raw total energy
-165.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.8858
Total magnetisation
1.6421
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmTaN2 UTaN2

Computed at

2024-06-27 09:12:19.183559

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: agm021421335).

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 agm021421335
data_agm021421335
_cell_length_a     6.58545
_cell_length_b     6.58545
_cell_length_c     6.58545
_cell_angle_alpha  120.52282
_cell_angle_beta   119.27413
_cell_angle_gamma  90.17933
_cell_volume       202.22808
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  Ta4 Ta 0.50000 0.50000 0.00000 1.00000
  N1 N 0.77106 0.74306 0.02801 1.00000
  N2 N 0.21505 0.74306 0.47199 1.00000
  N3 N 0.78495 0.25694 0.52801 1.00000
  N4 N 0.22894 0.25694 0.97199 1.00000
  N5 N 0.76355 0.27982 0.01627 1.00000
  N6 N 0.76355 0.74728 0.48373 1.00000
  N7 N 0.23645 0.25272 0.51627 1.00000
  N8 N 0.23645 0.72018 0.98373 1.00000
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