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TmZr2(CrN2)3

Alexandria ALEX

Alex-ID: agm033892434 · Space group: C2/m (#12)

Basic Information

Formula
TmZr2(CrN2)3
Alex-ID
agm033892434
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.72
ų
Cell a
6.8881
Å
Cell b
6.8881
Å
Cell c
6.1158
Å
α angle
80.75
°
β angle
80.75
°
γ angle
26.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr2(CrN2)3
Tm
1.00 · 8.3%
Zr
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.2400
eV/atom
Corrected total energy
-113.0330
eV
Raw total energy
-113.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
1.9028
Total magnetisation
7.0881
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmZr4N5 TmZrN2 CrN

Computed at

2024-08-14 18:41:11.389009

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: agm033892434).

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 agm033892434
data_agm033892434
_cell_length_a     6.88815
_cell_length_b     6.88815
_cell_length_c     6.11581
_cell_angle_alpha  80.74647
_cell_angle_beta   80.74647
_cell_angle_gamma  26.73029
_cell_volume       128.72278
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.16616 0.16616 0.16489 1.00000
  Zr2 Zr 0.83384 0.83384 0.83511 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.16801 0.16801 0.66897 1.00000
  Cr3 Cr 0.83199 0.83199 0.33103 1.00000
  N1 N 0.67438 0.67438 0.42592 1.00000
  N2 N 0.33896 0.33896 0.09728 1.00000
  N3 N 0.32562 0.32562 0.57408 1.00000
  N4 N 0.00353 0.00353 0.76929 1.00000
  N5 N 0.99647 0.99647 0.23071 1.00000
  N6 N 0.66104 0.66104 0.90272 1.00000
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