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Tm3Zr2TaN6

Alexandria ALEX

Alex-ID: agm004650366 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Zr2TaN6
Alex-ID
agm004650366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.21
ų
Cell a
5.6751
Å
Cell b
5.6751
Å
Cell c
5.7417
Å
α angle
99.50
°
β angle
99.50
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr2TaN6
Tm
3.00 · 25.0%
Zr
2.00 · 16.7%
Ta
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.8523
eV/atom
Corrected total energy
-112.3064
eV
Raw total energy
-112.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
4.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tm5Zr3N8 TmZrN2 TaN

Computed at

2022-06-28 08:33:19.130702

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: agm004650366).

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 agm004650366
data_agm004650366
_cell_length_a     5.67511
_cell_length_b     5.67511
_cell_length_c     5.74169
_cell_angle_alpha  99.50327
_cell_angle_beta   99.50327
_cell_angle_gamma  119.97685
_cell_volume       151.20571
_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 0.16727 0.83273 0.50000 1.00000
  Tm2 Tm 0.83273 0.16727 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.33331 0.66669 0.00000 1.00000
  Zr2 Zr 0.66669 0.33331 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92134 0.59651 0.76435 1.00000
  N2 N 0.75461 0.75461 0.23824 1.00000
  N3 N 0.07866 0.40349 0.23565 1.00000
  N4 N 0.59651 0.92134 0.76435 1.00000
  N5 N 0.24539 0.24539 0.76176 1.00000
  N6 N 0.40349 0.07866 0.23565 1.00000
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