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Tm2ZrN3

Alexandria ALEX

Alex-ID: agm005659013 · Space group: Immm (#71)

Basic Information

Formula
Tm2ZrN3
Alex-ID
agm005659013
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.65
ų
Cell a
3.3403
Å
Cell b
5.7987
Å
Cell c
11.1072
Å
α angle
127.66
°
β angle
90.00
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZrN3
Tm
4.00 · 33.3%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.9942
eV/atom
Corrected total energy
-106.6275
eV
Raw total energy
-106.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.4610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Tm2ZrN3

Computed at

2023-08-23 23:21:25.239380

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: agm005659013).

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 agm005659013
data_agm005659013
_cell_length_a     3.34035
_cell_length_b     5.79868
_cell_length_c     11.10718
_cell_angle_alpha  127.65740
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73983
_cell_volume       158.65062
_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 0.16652 0.33305 0.33348 1.00000
  Tm2 Tm 0.83348 0.66695 0.66651 1.00000
  Tm3 Tm 0.33344 0.66688 0.16652 1.00000
  Tm4 Tm 0.66656 0.33312 0.83348 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.92014 0.84027 0.08007 1.00000
  N2 N 0.07986 0.15973 0.91993 1.00000
  N3 N 0.75003 0.50006 0.25006 1.00000
  N4 N 0.24997 0.49994 0.74994 1.00000
  N5 N 0.42015 0.84031 0.58007 1.00000
  N6 N 0.57985 0.15969 0.41993 1.00000
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