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Sm2Th4Pb3N2

Alexandria ALEX

Alex-ID: agm004491019 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Th4Pb3N2
Alex-ID
agm004491019
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
309.95
ų
Cell a
4.8313
Å
Cell b
4.8313
Å
Cell c
13.7115
Å
α angle
100.15
°
β angle
100.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th4Pb3N2
Sm
2.00 · 18.2%
Th
4.00 · 36.4%
Pb
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.8183
eV/atom
Corrected total energy
-75.1676
eV
Raw total energy
-75.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.5872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Sm4Pb3 ThN Th5Pb4 Th

Computed at

2022-06-18 04:02:13.175343

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: agm004491019).

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 agm004491019
data_agm004491019
_cell_length_a     4.83128
_cell_length_b     4.83128
_cell_length_c     13.71154
_cell_angle_alpha  100.14709
_cell_angle_beta   100.14709
_cell_angle_gamma  90.00000
_cell_volume       309.95215
_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 0.30424 0.30424 0.60849 1.00000
  Sm2 Sm 0.69576 0.69576 0.39151 1.00000
  Th1 Th 0.41522 0.91522 0.83044 1.00000
  Th2 Th 0.91522 0.41522 0.83044 1.00000
  Th3 Th 0.08478 0.58478 0.16956 1.00000
  Th4 Th 0.58478 0.08478 0.16956 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.18013 0.18013 0.36026 1.00000
  Pb3 Pb 0.81987 0.81987 0.63974 1.00000
  N1 N 0.39662 0.39662 0.79324 1.00000
  N2 N 0.60338 0.60338 0.20676 1.00000
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