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SmZr(PN3)2

Alexandria ALEX

Alex-ID: agm017490354 · Space group: C2/c (#15)

Basic Information

Formula
SmZr(PN3)2
Alex-ID
agm017490354
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.22
ų
Cell a
6.8444
Å
Cell b
6.8444
Å
Cell c
5.3672
Å
α angle
79.74
°
β angle
100.26
°
γ angle
94.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr(PN3)2
Sm
2.00 · 10.0%
Zr
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-1.1114
eV/atom
Corrected total energy
-165.8399
eV
Raw total energy
-165.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.5908
Total magnetisation
1.6476
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

ZrPN3 SmPN3

Computed at

2025-01-02 19:06:24

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: agm017490354).

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 agm017490354
data_agm017490354
_cell_length_a     6.84444
_cell_length_b     6.84444
_cell_length_c     5.36722
_cell_angle_alpha  79.74069
_cell_angle_beta   100.25931
_cell_angle_gamma  94.28358
_cell_volume       243.21883
_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 0.17436 0.17436 0.25000 1.00000
  Sm2 Sm 0.82564 0.82564 0.75000 1.00000
  Zr1 Zr 0.60082 0.60082 0.25000 1.00000
  Zr2 Zr 0.39918 0.39918 0.75000 1.00000
  P1 P 0.86971 0.30066 0.72892 1.00000
  P2 P 0.30066 0.86971 0.77108 1.00000
  P3 P 0.13029 0.69934 0.27108 1.00000
  P4 P 0.69934 0.13029 0.22892 1.00000
  N1 N 0.62550 0.90027 0.31153 1.00000
  N2 N 0.90027 0.62550 0.18847 1.00000
  N3 N 0.37450 0.09973 0.68847 1.00000
  N4 N 0.09973 0.37450 0.81153 1.00000
  N5 N 0.86584 0.17038 0.49121 1.00000
  N6 N 0.17038 0.86584 0.00879 1.00000
  N7 N 0.13416 0.82962 0.50879 1.00000
  N8 N 0.82962 0.13416 0.99121 1.00000
  N9 N 0.52740 0.29060 0.15233 1.00000
  N10 N 0.29060 0.52740 0.34767 1.00000
  N11 N 0.47260 0.70940 0.84767 1.00000
  N12 N 0.70940 0.47260 0.65233 1.00000
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