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Sm2Tl(PN3)2

Alexandria ALEX

Alex-ID: agm004576337 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tl(PN3)2
Alex-ID
agm004576337
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.83
ų
Cell a
6.4913
Å
Cell b
6.4942
Å
Cell c
6.5829
Å
α angle
116.21
°
β angle
89.93
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tl(PN3)2
Sm
2.00 · 18.2%
Tl
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2805
eV/atom
Formation energy
-0.7431
eV/atom
Corrected total energy
-78.5218
eV
Raw total energy
-78.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
4.7985
Total magnetisation
0.8410
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

SmPN3 Tl

Computed at

2022-06-24 07:55:09.326225

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: agm004576337).

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 agm004576337
data_agm004576337
_cell_length_a     6.49130
_cell_length_b     6.49422
_cell_length_c     6.58291
_cell_angle_alpha  116.21311
_cell_angle_beta   89.93464
_cell_angle_gamma  60.07429
_cell_volume       206.83385
_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
  Sm1 Sm 0.82333 0.35342 0.80336 1.00000
  Sm2 Sm 0.17667 0.64658 0.19664 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  P1 P 0.15669 0.68766 0.75418 1.00000
  P2 P 0.84331 0.31234 0.24582 1.00000
  N1 N 0.40239 0.59961 0.83329 1.00000
  N2 N 0.00048 0.40170 0.16752 1.00000
  N3 N 0.07061 0.85989 0.62732 1.00000
  N4 N 0.99952 0.59830 0.83248 1.00000
  N5 N 0.92939 0.14011 0.37268 1.00000
  N6 N 0.59761 0.40039 0.16671 1.00000
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