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Ba2UTcN5

Alexandria ALEX

Alex-ID: agm005164072 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UTcN5
Alex-ID
agm005164072
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
324.22
ų
Cell a
3.6031
Å
Cell b
8.0021
Å
Cell c
11.5414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UTcN5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.9865
eV/atom
Corrected total energy
-148.2807
eV
Raw total energy
-148.2807
eV

Electronic Structure

Indirect band gap
0.3896
eV
Direct band gap
0.5655
eV
DOS at Fermi level
0.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Ba2U(TcN3)2 Ba3U3N8 Ba2TcN3 BaN2

Computed at

2023-01-16 23:41:43.937314

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: agm005164072).

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 agm005164072
data_agm005164072
_cell_length_a     3.60307
_cell_length_b     8.00208
_cell_length_c     11.54145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.01072
_cell_volume       324.22064
_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
  Ba1 Ba 0.85788 0.71576 0.82567 1.00000
  Ba2 Ba 0.11311 0.22622 0.66853 1.00000
  Ba3 Ba 0.14212 0.28424 0.32567 1.00000
  Ba4 Ba 0.88689 0.77378 0.16853 1.00000
  U1 U 0.80104 0.60208 0.52578 1.00000
  U2 U 0.19896 0.39792 0.02578 1.00000
  Tc1 Tc 0.54736 0.09472 0.94098 1.00000
  Tc2 Tc 0.45264 0.90528 0.44098 1.00000
  N1 N 0.32648 0.65296 0.00412 1.00000
  N2 N 0.67530 0.35061 0.90642 1.00000
  N3 N 0.50048 0.00095 0.80450 1.00000
  N4 N 0.29298 0.58597 0.63797 1.00000
  N5 N 0.95258 0.90516 0.51000 1.00000
  N6 N 0.67352 0.34704 0.50412 1.00000
  N7 N 0.32470 0.64939 0.40642 1.00000
  N8 N 0.49952 0.99905 0.30450 1.00000
  N9 N 0.70702 0.41403 0.13797 1.00000
  N10 N 0.04742 0.09484 0.01000 1.00000
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