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NaTm2(PN3)2

Alexandria ALEX

Alex-ID: agm004576299 · Space group: P-1 (#2)

Basic Information

Formula
NaTm2(PN3)2
Alex-ID
agm004576299
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.50
ų
Cell a
6.0067
Å
Cell b
5.7924
Å
Cell c
6.1951
Å
α angle
113.77
°
β angle
83.35
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm2(PN3)2
Na
1.00 · 9.1%
Tm
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
-0.9777
eV/atom
Corrected total energy
-79.5515
eV
Raw total energy
-79.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2929
eV
DOS at Fermi level
2.9030
Total magnetisation
0.7740
μB

Additional Information

Prototype ID

AB2C2D6_128_spg2

Decomposition

TmN Na3P6N11 N2

Computed at

2022-06-24 07:20:05.970678

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: agm004576299).

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 agm004576299
data_agm004576299
_cell_length_a     6.00675
_cell_length_b     5.79243
_cell_length_c     6.19511
_cell_angle_alpha  113.77054
_cell_angle_beta   83.34861
_cell_angle_gamma  64.37102
_cell_volume       166.49580
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.83414 0.36472 0.79923 1.00000
  Tm2 Tm 0.16586 0.63528 0.20077 1.00000
  P1 P 0.23938 0.70234 0.76128 1.00000
  P2 P 0.76062 0.29766 0.23872 1.00000
  N1 N 0.40149 0.73874 0.94471 1.00000
  N2 N 0.88135 0.48530 0.21829 1.00000
  N3 N 0.18959 0.85405 0.59703 1.00000
  N4 N 0.11865 0.51470 0.78171 1.00000
  N5 N 0.81041 0.14595 0.40297 1.00000
  N6 N 0.59851 0.26126 0.05529 1.00000
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