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Pa2Ti(AsN)2

Alexandria ALEX

Alex-ID: agm004544355 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Ti(AsN)2
Alex-ID
agm004544355
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.01
ų
Cell a
3.8207
Å
Cell b
5.9457
Å
Cell c
6.3670
Å
α angle
66.36
°
β angle
72.54
°
γ angle
71.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ti(AsN)2
Pa
2.00 · 28.6%
Ti
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.5151
eV/atom
Corrected total energy
-62.7020
eV
Raw total energy
-62.7020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
6.4975
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_152_spg12

Decomposition

Pa3As4 Ti6N5 Pa4As3N4 TiN

Computed at

2022-06-22 22:40:40.448993

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: agm004544355).

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 agm004544355
data_agm004544355
_cell_length_a     3.82065
_cell_length_b     5.94570
_cell_length_c     6.36701
_cell_angle_alpha  66.36289
_cell_angle_beta   72.54030
_cell_angle_gamma  71.25873
_cell_volume       123.00810
_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
  Pa1 Pa 0.19211 0.35329 0.26249 1.00000
  Pa2 Pa 0.80789 0.64671 0.73751 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.56021 0.19946 0.68012 1.00000
  As2 As 0.43979 0.80054 0.31988 1.00000
  N1 N 0.20590 0.67530 0.91290 1.00000
  N2 N 0.79410 0.32470 0.08710 1.00000
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