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ZrMn3(TlN3)2

Alexandria ALEX

Alex-ID: agm045304565 · Space group: C2/m (#12)

Basic Information

Formula
ZrMn3(TlN3)2
Alex-ID
agm045304565
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.69
ų
Cell a
5.4915
Å
Cell b
5.4915
Å
Cell c
5.8747
Å
α angle
80.95
°
β angle
80.95
°
γ angle
121.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn3(TlN3)2
Zr
1.00 · 8.3%
Mn
3.00 · 25.0%
Tl
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5687
eV/atom
Formation energy
-0.0188
eV/atom
Corrected total energy
-88.7301
eV
Raw total energy
-88.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
3.3034
Total magnetisation
8.9728
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Zr3N4 MnN Tl TlN

Computed at

2024-10-22 14:43:24.472408

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: agm045304565).

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 agm045304565
data_agm045304565
_cell_length_a     5.49154
_cell_length_b     5.49154
_cell_length_c     5.87465
_cell_angle_alpha  80.94978
_cell_angle_beta   80.94978
_cell_angle_gamma  121.11877
_cell_volume       143.69147
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.84197 0.15803 0.00000 1.00000
  Mn2 Mn 0.15803 0.84197 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.66830 0.33170 0.50000 1.00000
  Tl2 Tl 0.33170 0.66830 0.50000 1.00000
  N1 N 0.60120 0.89999 0.80880 1.00000
  N2 N 0.79330 0.79330 0.18416 1.00000
  N3 N 0.39880 0.10001 0.19120 1.00000
  N4 N 0.89999 0.60120 0.80880 1.00000
  N5 N 0.20670 0.20670 0.81584 1.00000
  N6 N 0.10001 0.39880 0.19120 1.00000
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