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TmZr4N5

Alexandria ALEX

Alex-ID: agm003661077 · Space group: I4/m (#87)

Basic Information

Formula
TmZr4N5
Alex-ID
agm003661077
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
125.42
ų
Cell a
4.6515
Å
Cell b
5.6897
Å
Cell c
5.6897
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr4N5
Tm
1.00 · 10.0%
Zr
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.9078
eV/atom
Corrected total energy
-97.5041
eV
Raw total energy
-97.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.9990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TmZr4N5

Computed at

2022-04-07 15:22:49.782994

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: agm003661077).

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 agm003661077
data_agm003661077
_cell_length_a     4.65145
_cell_length_b     5.68970
_cell_length_c     5.68970
_cell_angle_alpha  80.38159
_cell_angle_beta   65.87298
_cell_angle_gamma  65.87298
_cell_volume       125.42038
_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 0.00100 1.00000 1.00000 1.00000
  Zr1 Zr 0.40015 0.40096 0.80081 1.00000
  Zr2 Zr 0.80111 0.80081 0.59904 1.00000
  Zr3 Zr 0.20096 0.19919 0.40096 1.00000
  Zr4 Zr 0.60192 0.59904 0.19919 1.00000
  N1 N 0.90185 0.40228 0.79611 1.00000
  N2 N 0.30413 0.79611 0.59772 1.00000
  N3 N 0.69796 0.20389 0.40228 1.00000
  N4 N 0.10024 0.59772 0.20389 1.00000
  N5 N 0.50098 0.00000 0.00000 1.00000
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