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ThZr2(CrN2)3

Alexandria ALEX

Alex-ID: agm044097325 · Space group: C2/m (#12)

Basic Information

Formula
ThZr2(CrN2)3
Alex-ID
agm044097325
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.75
ų
Cell a
6.9822
Å
Cell b
6.9822
Å
Cell c
6.2258
Å
α angle
81.99
°
β angle
81.99
°
γ angle
26.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr2(CrN2)3
Th
1.00 · 8.3%
Zr
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-1.1215
eV/atom
Corrected total energy
-114.5618
eV
Raw total energy
-114.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
2.2920
Total magnetisation
6.1189
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th3CrN6 Cr2N ZrN CrN

Computed at

2024-08-14 18:48:07.891473

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: agm044097325).

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 agm044097325
data_agm044097325
_cell_length_a     6.98220
_cell_length_b     6.98220
_cell_length_c     6.22576
_cell_angle_alpha  81.98801
_cell_angle_beta   81.98801
_cell_angle_gamma  26.86796
_cell_volume       135.75263
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.17156 0.17156 0.15449 1.00000
  Zr2 Zr 0.82844 0.82844 0.84551 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.17281 0.17281 0.67708 1.00000
  Cr3 Cr 0.82719 0.82719 0.32292 1.00000
  N1 N 0.67878 0.67878 0.41718 1.00000
  N2 N 0.34049 0.34049 0.10259 1.00000
  N3 N 0.32122 0.32122 0.58282 1.00000
  N4 N 0.99962 0.99962 0.78457 1.00000
  N5 N 0.00038 0.00038 0.21543 1.00000
  N6 N 0.65951 0.65951 0.89741 1.00000
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