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ZrTa3(MnN3)2

Alexandria ALEX

Alex-ID: agm044178230 · Space group: C2/m (#12)

Basic Information

Formula
ZrTa3(MnN3)2
Alex-ID
agm044178230
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.42
ų
Cell a
7.1025
Å
Cell b
7.1025
Å
Cell c
6.3098
Å
α angle
75.86
°
β angle
75.86
°
γ angle
25.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa3(MnN3)2
Zr
1.00 · 8.3%
Ta
3.00 · 25.0%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-1.0098
eV/atom
Corrected total energy
-122.2780
eV
Raw total energy
-122.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.8696
Total magnetisation
8.4543
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ta5N6 Ta3N5 Mn2N ZrN

Computed at

2024-10-22 14:34:05.828938

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: agm044178230).

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 agm044178230
data_agm044178230
_cell_length_a     7.10248
_cell_length_b     7.10248
_cell_length_c     6.30978
_cell_angle_alpha  75.86423
_cell_angle_beta   75.86423
_cell_angle_gamma  25.44853
_cell_volume       132.41662
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.17348 0.17348 0.16189 1.00000
  Ta3 Ta 0.82652 0.82652 0.83811 1.00000
  Mn1 Mn 0.17581 0.17581 0.65319 1.00000
  Mn2 Mn 0.82419 0.82419 0.34681 1.00000
  N1 N 0.66617 0.66617 0.92019 1.00000
  N2 N 0.34011 0.34011 0.59018 1.00000
  N3 N 0.33383 0.33383 0.07981 1.00000
  N4 N 0.00397 0.00397 0.25970 1.00000
  N5 N 0.99603 0.99603 0.74030 1.00000
  N6 N 0.65989 0.65989 0.40982 1.00000
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