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Tb2UTaN4

Alexandria ALEX

Alex-ID: agm014632482 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tb2UTaN4
Alex-ID
agm014632482
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
215.33
ų
Cell a
6.7178
Å
Cell b
6.7178
Å
Cell c
6.7178
Å
α angle
120.14
°
β angle
119.26
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UTaN4
Tb
4.00 · 25.0%
U
2.00 · 12.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.6227
eV/atom
Corrected total energy
-154.3939
eV
Raw total energy
-154.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
10.9470
Total magnetisation
1.3278
μB

Additional Information

Prototype ID

ABC2D4_1106_spg24

Decomposition

TbTaN2 Tb5UN6 UTaN2

Computed at

2024-06-27 09:29:12.913412

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: agm014632482).

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 agm014632482
data_agm014632482
_cell_length_a     6.71784
_cell_length_b     6.71784
_cell_length_c     6.71784
_cell_angle_alpha  120.13965
_cell_angle_beta   119.25730
_cell_angle_gamma  90.52474
_cell_volume       215.32686
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  N1 N 0.76654 0.24233 0.52421 1.00000
  N2 N 0.21812 0.24233 0.97579 1.00000
  N3 N 0.78188 0.75767 0.02421 1.00000
  N4 N 0.23346 0.75767 0.47579 1.00000
  N5 N 0.76349 0.25242 0.98892 1.00000
  N6 N 0.76349 0.77457 0.51108 1.00000
  N7 N 0.23651 0.22543 0.48892 1.00000
  N8 N 0.23651 0.74758 0.01108 1.00000
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