Navigation

HEAS Data Platform · Materials Science Database

Th3Cr2RhN6

Alexandria ALEX

Alex-ID: agm040693347 · Space group: C2/m (#12)

Basic Information

Formula
Th3Cr2RhN6
Alex-ID
agm040693347
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.50
ų
Cell a
6.1057
Å
Cell b
6.1057
Å
Cell c
5.2372
Å
α angle
79.74
°
β angle
79.74
°
γ angle
121.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Cr2RhN6
Th
3.00 · 25.0%
Cr
2.00 · 16.7%
Rh
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4498
eV/atom
Formation energy
-0.9091
eV/atom
Corrected total energy
-107.4898
eV
Raw total energy
-107.4898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.1858
Total magnetisation
2.9899
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

ThCrN2 CrRh2 Th3CrN6

Computed at

2024-10-15 00:27:24.133804

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: agm040693347).

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 agm040693347
data_agm040693347
_cell_length_a     6.10574
_cell_length_b     6.10574
_cell_length_c     5.23717
_cell_angle_alpha  79.73563
_cell_angle_beta   79.73563
_cell_angle_gamma  121.25645
_cell_volume       155.49911
_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 0.83531 0.16469 0.50000 1.00000
  Th2 Th 0.16469 0.83531 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66815 0.33185 0.00000 1.00000
  Cr2 Cr 0.33185 0.66815 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.58081 0.92612 0.21053 1.00000
  N2 N 0.73034 0.73034 0.79752 1.00000
  N3 N 0.41919 0.07388 0.78947 1.00000
  N4 N 0.92612 0.58081 0.21053 1.00000
  N5 N 0.26966 0.26966 0.20248 1.00000
  N6 N 0.07388 0.41919 0.78947 1.00000
Get direct link