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PaTlWN4

Alexandria ALEX

Alex-ID: agm005055432 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PaTlWN4
Alex-ID
agm005055432
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
279.33
ų
Cell a
6.1817
Å
Cell b
5.9870
Å
Cell c
7.9872
Å
α angle
90.00
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTlWN4
Pa
2.00 · 14.3%
Tl
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-124.3929
eV
Raw total energy
-124.3929
eV

Electronic Structure

Indirect band gap
1.6124
eV
Direct band gap
1.7008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

TlN Pa6WN12 W2N3 Tl

Computed at

2022-07-15 18:56:42.946950

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: agm005055432).

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 agm005055432
data_agm005055432
_cell_length_a     6.18174
_cell_length_b     5.98704
_cell_length_c     7.98724
_cell_angle_alpha  90.00000
_cell_angle_beta   109.10467
_cell_angle_gamma  90.00000
_cell_volume       279.32862
_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 0.79253 0.75000 0.44562 1.00000
  Pa2 Pa 0.20747 0.25000 0.55438 1.00000
  Tl1 Tl 0.67117 0.75000 0.90946 1.00000
  Tl2 Tl 0.32883 0.25000 0.09054 1.00000
  W1 W 0.25757 0.75000 0.34768 1.00000
  W2 W 0.74243 0.25000 0.65232 1.00000
  N1 N 0.94889 0.48468 0.65332 1.00000
  N2 N 0.05111 0.98468 0.34668 1.00000
  N3 N 0.05111 0.51532 0.34668 1.00000
  N4 N 0.94889 0.01532 0.65332 1.00000
  N5 N 0.46608 0.75000 0.21896 1.00000
  N6 N 0.53392 0.25000 0.78104 1.00000
  N7 N 0.48544 0.75000 0.56306 1.00000
  N8 N 0.51456 0.25000 0.43694 1.00000
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