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Ta2Mo(PbN2)3

Alexandria ALEX

Alex-ID: agm045555346 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Mo(PbN2)3
Alex-ID
agm045555346
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.05
ų
Cell a
5.4666
Å
Cell b
5.4666
Å
Cell c
7.1948
Å
α angle
82.70
°
β angle
82.70
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mo(PbN2)3
Ta
2.00 · 16.7%
Mo
1.00 · 8.3%
Pb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3455
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-97.7774
eV
Raw total energy
-97.7774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.8732
Total magnetisation
0.7744
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta3N5 MoN2 Pb PbN2

Computed at

2024-10-15 02:08:53.925108

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: agm045555346).

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 agm045555346
data_agm045555346
_cell_length_a     5.46662
_cell_length_b     5.46662
_cell_length_c     7.19483
_cell_angle_alpha  82.70239
_cell_angle_beta   82.70239
_cell_angle_gamma  120.02260
_cell_volume       180.04960
_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
  Ta1 Ta 0.66693 0.33307 0.00000 1.00000
  Ta2 Ta 0.33307 0.66693 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83358 0.16642 0.50000 1.00000
  Pb2 Pb 0.16642 0.83358 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.61683 0.94857 0.15388 1.00000
  N2 N 0.72073 0.72073 0.84688 1.00000
  N3 N 0.38317 0.05143 0.84612 1.00000
  N4 N 0.94857 0.61683 0.15388 1.00000
  N5 N 0.27927 0.27927 0.15312 1.00000
  N6 N 0.05143 0.38317 0.84612 1.00000
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