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ThPa2CuN5

Alexandria ALEX

Alex-ID: agm005158299 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ThPa2CuN5
Alex-ID
agm005158299
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
256.63
ų
Cell a
3.5209
Å
Cell b
6.8550
Å
Cell c
11.0018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPa2CuN5
Th
2.00 · 11.1%
Pa
4.00 · 22.2%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2722
eV/atom
Formation energy
-1.3663
eV/atom
Corrected total energy
-165.2780
eV
Raw total energy
-165.2780
eV

Electronic Structure

Indirect band gap
0.2810
eV
Direct band gap
0.3977
eV
DOS at Fermi level
0.3218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

ThN3 Pa7N12 Th3N4 Cu

Computed at

2023-01-16 18:49:37.461024

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: agm005158299).

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 agm005158299
data_agm005158299
_cell_length_a     3.52089
_cell_length_b     6.85499
_cell_length_c     11.00182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.88101
_cell_volume       256.63090
_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 0.85539 0.71078 0.46503 1.00000
  Th2 Th 0.14461 0.28922 0.96503 1.00000
  Pa1 Pa 0.89969 0.79938 0.77288 1.00000
  Pa2 Pa 0.16930 0.33859 0.66001 1.00000
  Pa3 Pa 0.10031 0.20062 0.27288 1.00000
  Pa4 Pa 0.83070 0.66141 0.16001 1.00000
  Cu1 Cu 0.45997 0.91994 0.00875 1.00000
  Cu2 Cu 0.54003 0.08006 0.50875 1.00000
  N1 N 0.31081 0.62163 0.03437 1.00000
  N2 N 0.71817 0.43634 0.80402 1.00000
  N3 N 0.49590 0.99179 0.83568 1.00000
  N4 N 0.33486 0.66972 0.64241 1.00000
  N5 N 0.99910 0.99819 0.60081 1.00000
  N6 N 0.68919 0.37837 0.53437 1.00000
  N7 N 0.28183 0.56366 0.30402 1.00000
  N8 N 0.50410 0.00821 0.33568 1.00000
  N9 N 0.66514 0.33028 0.14241 1.00000
  N10 N 0.00090 0.00181 0.10081 1.00000
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