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Tm3Zr2N4

Alexandria ALEX

Alex-ID: agm005690246 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Zr2N4
Alex-ID
agm005690246
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.65
ų
Cell a
3.3762
Å
Cell b
5.8725
Å
Cell c
7.3480
Å
α angle
76.61
°
β angle
76.72
°
γ angle
73.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr2N4
Tm
3.00 · 33.3%
Zr
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.7553
eV/atom
Corrected total energy
-78.1183
eV
Raw total energy
-78.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Tm5ZrN6 TmZr5 Zr2N

Computed at

2023-06-27 19:29:43.913261

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: agm005690246).

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 agm005690246
data_agm005690246
_cell_length_a     3.37619
_cell_length_b     5.87252
_cell_length_c     7.34797
_cell_angle_alpha  76.61318
_cell_angle_beta   76.71845
_cell_angle_gamma  73.29425
_cell_volume       133.64794
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.19732 0.40310 0.20225 1.00000
  Tm3 Tm 0.80268 0.59690 0.79775 1.00000
  Zr1 Zr 0.61040 0.16765 0.61155 1.00000
  Zr2 Zr 0.38960 0.83235 0.38845 1.00000
  N1 N 0.79703 0.10015 0.30580 1.00000
  N2 N 0.20297 0.89985 0.69420 1.00000
  N3 N 0.40374 0.29836 0.89416 1.00000
  N4 N 0.59626 0.70164 0.10584 1.00000
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