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ScU2TaN4

Alexandria ALEX

Alex-ID: agm012299484 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ScU2TaN4
Alex-ID
agm012299484
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
201.56
ų
Cell a
6.5795
Å
Cell b
6.5795
Å
Cell c
6.5795
Å
α angle
120.11
°
β angle
119.79
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU2TaN4
Sc
2.00 · 12.5%
U
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.6088
eV/atom
Corrected total energy
-170.8813
eV
Raw total energy
-170.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.0090
Total magnetisation
5.0507
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

UN ScTaN2

Computed at

2024-06-27 09:25:07.030742

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: agm012299484).

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 agm012299484
data_agm012299484
_cell_length_a     6.57951
_cell_length_b     6.57951
_cell_length_c     6.57951
_cell_angle_alpha  120.10789
_cell_angle_beta   119.78516
_cell_angle_gamma  90.09287
_cell_volume       201.56368
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75668 0.73788 0.48121 1.00000
  N2 N 0.75668 0.27547 0.01879 1.00000
  N3 N 0.24332 0.72453 0.98121 1.00000
  N4 N 0.24332 0.26212 0.51879 1.00000
  N5 N 0.75201 0.74063 0.01138 1.00000
  N6 N 0.22925 0.74063 0.48862 1.00000
  N7 N 0.77075 0.25937 0.51138 1.00000
  N8 N 0.24799 0.25937 0.98862 1.00000
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