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SrTbPaN3

Alexandria ALEX

Alex-ID: agm005040751 · Space group: P2_1/m (#11)

Basic Information

Formula
SrTbPaN3
Alex-ID
agm005040751
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.78
ų
Cell a
3.6031
Å
Cell b
6.1490
Å
Cell c
9.3207
Å
α angle
102.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTbPaN3
Sr
2.00 · 16.7%
Tb
2.00 · 16.7%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-1.5209
eV/atom
Corrected total energy
-97.6069
eV
Raw total energy
-97.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.1003
Total magnetisation
1.7465
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

Sr(PaN2)2 Sr2PaN3 Tb5PaN6 Sr

Computed at

2022-07-09 05:46:31.743053

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: agm005040751).

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 agm005040751
data_agm005040751
_cell_length_a     3.60308
_cell_length_b     6.14897
_cell_length_c     9.32072
_cell_angle_alpha  102.28122
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.77706
_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
  Sr1 Sr 0.75000 0.65497 0.68936 1.00000
  Sr2 Sr 0.25000 0.34503 0.31064 1.00000
  Tb1 Tb 0.25000 0.14218 0.63786 1.00000
  Tb2 Tb 0.75000 0.85782 0.36214 1.00000
  Pa1 Pa 0.25000 0.76424 0.04184 1.00000
  Pa2 Pa 0.75000 0.23576 0.95816 1.00000
  N1 N 0.25000 0.77496 0.49251 1.00000
  N2 N 0.75000 0.02658 0.13103 1.00000
  N3 N 0.75000 0.55036 0.13462 1.00000
  N4 N 0.75000 0.22504 0.50749 1.00000
  N5 N 0.25000 0.44964 0.86538 1.00000
  N6 N 0.25000 0.97342 0.86897 1.00000
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