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ThCN

Alexandria ALEX

Alex-ID: agm005648185 · Space group: Pmmn (#59)

Basic Information

Formula
ThCN
Alex-ID
agm005648185
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
182.42
ų
Cell a
4.4717
Å
Cell b
4.7102
Å
Cell c
8.6610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCN
Th
4.00 · 33.3%
C
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4769
eV/atom
Formation energy
-0.6908
eV/atom
Corrected total energy
-106.6840
eV
Raw total energy
-106.6840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.1426
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC_9095_spg59

Decomposition

C ThN

Computed at

2023-06-17 03:05:17.732709

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: agm005648185).

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 agm005648185
data_agm005648185
_cell_length_a     4.47168
_cell_length_b     4.71017
_cell_length_c     8.66098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.42096
_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 0.00000 0.00000 0.50672 1.00000
  Th2 Th 0.00000 0.50000 0.89469 1.00000
  Th3 Th 0.50000 0.00000 0.10531 1.00000
  Th4 Th 0.50000 0.50000 0.49328 1.00000
  C1 C 0.50000 0.13485 0.72758 1.00000
  C2 C 0.00000 0.63485 0.27242 1.00000
  C3 C 0.50000 0.86515 0.72758 1.00000
  C4 C 0.00000 0.36515 0.27242 1.00000
  N1 N 0.00000 0.50000 0.60259 1.00000
  N2 N 0.00000 0.00000 0.98624 1.00000
  N3 N 0.50000 0.00000 0.39741 1.00000
  N4 N 0.50000 0.50000 0.01376 1.00000
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