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Tm2ZrVN4

Alexandria ALEX

Alex-ID: agm018907489 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tm2ZrVN4
Alex-ID
agm018907489
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
195.11
ų
Cell a
6.5129
Å
Cell b
6.5129
Å
Cell c
6.5129
Å
α angle
120.29
°
β angle
119.87
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZrVN4
Tm
4.00 · 25.0%
Zr
2.00 · 12.5%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-1.7086
eV/atom
Corrected total energy
-144.1775
eV
Raw total energy
-144.1775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.2983
Total magnetisation
3.2779
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Tm2ZrN3 VN

Computed at

2024-06-27 09:40:29.395730

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: agm018907489).

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 agm018907489
data_agm018907489
_cell_length_a     6.51286
_cell_length_b     6.51286
_cell_length_c     6.51286
_cell_angle_alpha  120.28960
_cell_angle_beta   119.86523
_cell_angle_gamma  89.86636
_cell_volume       195.11186
_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 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75387 0.73913 0.48525 1.00000
  N2 N 0.75387 0.26862 0.01475 1.00000
  N3 N 0.24613 0.73138 0.98525 1.00000
  N4 N 0.24613 0.26087 0.51475 1.00000
  N5 N 0.75253 0.74486 0.00767 1.00000
  N6 N 0.23719 0.74486 0.49233 1.00000
  N7 N 0.76281 0.25514 0.50767 1.00000
  N8 N 0.24747 0.25514 0.99233 1.00000
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