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Th2CoN2

Alexandria ALEX

Alex-ID: agm002292307 · Space group: C2/m (#12)

Basic Information

Formula
Th2CoN2
Alex-ID
agm002292307
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.10
ų
Cell a
5.0968
Å
Cell b
6.0805
Å
Cell c
6.6986
Å
α angle
62.14
°
β angle
67.56
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CoN2
Co
2.00 · 20.0%
Th
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
-1.1035
eV/atom
Corrected total energy
-86.7817
eV
Raw total energy
-86.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.6171
Total magnetisation
0.7787
μB

Additional Information

Prototype ID

AB2C2_44_spg12

Decomposition

Co ThN

Computed at

2018-12-22 23:08:03

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: agm002292307).

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 agm002292307
data_agm002292307
_cell_length_a     5.09680
_cell_length_b     6.08054
_cell_length_c     6.69860
_cell_angle_alpha  62.13612
_cell_angle_beta   67.56172
_cell_angle_gamma  65.21830
_cell_volume       162.10344
_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
  Co1 Co 0.63427 0.85763 0.87397 1.00000
  Co2 Co 0.36573 0.14237 0.12603 1.00000
  Th1 Th 0.31833 0.75621 0.60677 1.00000
  Th2 Th 0.68167 0.24379 0.39323 1.00000
  Th3 Th 0.95280 0.28876 0.80512 1.00000
  Th4 Th 0.04720 0.71124 0.19488 1.00000
  N1 N 0.83071 0.75201 0.58629 1.00000
  N2 N 0.16929 0.24799 0.41370 1.00000
  N3 N 0.52064 0.73763 0.22110 1.00000
  N4 N 0.47935 0.26237 0.77890 1.00000
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