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Th2UCuN5

Alexandria ALEX

Alex-ID: agm005158288 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Th2UCuN5
Alex-ID
agm005158288
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.04
ų
Cell a
3.4965
Å
Cell b
7.1056
Å
Cell c
10.4665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2UCuN5
Th
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-1.3217
eV/atom
Corrected total energy
-163.9015
eV
Raw total energy
-163.9015
eV

Electronic Structure

Indirect band gap
0.1143
eV
Direct band gap
0.1603
eV
DOS at Fermi level
1.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

ThN3 UN2 Th3UN6 Cu

Computed at

2023-01-16 18:05:40.592591

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: agm005158288).

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 agm005158288
data_agm005158288
_cell_length_a     3.49646
_cell_length_b     7.10562
_cell_length_c     10.46651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.24300
_cell_volume       252.04230
_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
  Th1 Th 0.87665 0.75331 0.80703 1.00000
  Th2 Th 0.10841 0.21682 0.68151 1.00000
  Th3 Th 0.12335 0.24669 0.30703 1.00000
  Th4 Th 0.89159 0.78318 0.18151 1.00000
  U1 U 0.80521 0.61042 0.50500 1.00000
  U2 U 0.19479 0.38958 0.00500 1.00000
  Cu1 Cu 0.51120 0.02240 0.97364 1.00000
  Cu2 Cu 0.48880 0.97760 0.47364 1.00000
  N1 N 0.35238 0.70476 0.00542 1.00000
  N2 N 0.70265 0.40530 0.86945 1.00000
  N3 N 0.49773 0.99546 0.77883 1.00000
  N4 N 0.28806 0.57613 0.64238 1.00000
  N5 N 0.95159 0.90318 0.56071 1.00000
  N6 N 0.64762 0.29524 0.50542 1.00000
  N7 N 0.29735 0.59470 0.36945 1.00000
  N8 N 0.50227 0.00454 0.27883 1.00000
  N9 N 0.71194 0.42387 0.14238 1.00000
  N10 N 0.04841 0.09682 0.06071 1.00000
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