Navigation

HEAS Data Platform · Materials Science Database

SmTh2PN5

Alexandria ALEX

Alex-ID: agm005146982 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
SmTh2PN5
Alex-ID
agm005146982
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
255.13
ų
Cell a
5.6198
Å
Cell b
6.7378
Å
Cell c
6.7378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2PN5
Sm
2.00 · 11.1%
Th
4.00 · 22.2%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3509
eV/atom
Formation energy
-1.2272
eV/atom
Corrected total energy
-151.5707
eV
Raw total energy
-151.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Th4P3N4 Sm2ThPN5 Th3PN6 Th3N4

Computed at

2023-01-16 21:18:41.917181

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: agm005146982).

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 agm005146982
data_agm005146982
_cell_length_a     5.61983
_cell_length_b     6.73784
_cell_length_c     6.73784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.13186
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.67896 0.17896 1.00000
  Th2 Th 0.50000 0.17896 0.32104 1.00000
  Th3 Th 0.50000 0.82104 0.67896 1.00000
  Th4 Th 0.50000 0.32104 0.82104 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.22061 0.13116 0.63116 1.00000
  N4 N 0.22061 0.86884 0.36884 1.00000
  N5 N 0.22061 0.36884 0.13116 1.00000
  N6 N 0.22061 0.63116 0.86884 1.00000
  N7 N 0.77939 0.13116 0.63116 1.00000
  N8 N 0.77939 0.63116 0.86884 1.00000
  N9 N 0.77939 0.86884 0.36884 1.00000
  N10 N 0.77939 0.36884 0.13116 1.00000
Get direct link