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Sr2PmNbN4

Alexandria ALEX

Alex-ID: agm004871004 · Space group: Imma (#74)

Basic Information

Formula
Sr2PmNbN4
Alex-ID
agm004871004
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
248.04
ų
Cell a
7.0604
Å
Cell b
7.0604
Å
Cell c
7.1554
Å
α angle
120.45
°
β angle
120.45
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PmNbN4
Sr
4.00 · 25.0%
Pm
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
-1.1353
eV/atom
Corrected total energy
-118.1841
eV
Raw total energy
-118.1841
eV

Electronic Structure

Indirect band gap
0.0231
eV
Direct band gap
0.1103
eV
DOS at Fermi level
1.0494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sr2NbN3 PmN

Computed at

2022-07-18 11:39:23.742822

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: agm004871004).

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 agm004871004
data_agm004871004
_cell_length_a     7.06035
_cell_length_b     7.06036
_cell_length_c     7.15536
_cell_angle_alpha  120.44606
_cell_angle_beta   120.44614
_cell_angle_gamma  90.31794
_cell_volume       248.03665
_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 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.99999 0.00000 1.00000 1.00000
  N1 N 0.20244 0.77325 0.98784 1.00000
  N2 N 0.72675 0.29757 0.51216 1.00000
  N3 N 0.27325 0.70242 0.48784 1.00000
  N4 N 0.79758 0.22675 0.01216 1.00000
  N5 N 0.75378 0.74620 0.95970 1.00000
  N6 N 0.75379 0.74622 0.54030 1.00000
  N7 N 0.24620 0.25379 0.45970 1.00000
  N8 N 0.24622 0.25380 0.04030 1.00000
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