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YEr2(PN3)2

Alexandria ALEX

Alex-ID: agm034288013 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
YEr2(PN3)2
Alex-ID
agm034288013
Elements
4
Sites
11
Space group
R-3 (#148)
Crystal system
trigonal
Volume
153.91
ų
Cell a
5.4733
Å
Cell b
5.4734
Å
Cell c
6.7197
Å
α angle
65.97
°
β angle
66.00
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(PN3)2
Y
1.00 · 9.1%
Er
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.3206
eV/atom
Corrected total energy
-88.6496
eV
Raw total energy
-88.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5291
eV
DOS at Fermi level
1.5833
Total magnetisation
0.9119
μB

Additional Information

Prototype ID

AB2C2D6_20_spg166

Decomposition

Y3PN5 YEr2PN5 ErPN2 P3N5

Computed at

2025-01-02 19:12:28

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: agm034288013).

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 agm034288013
data_agm034288013
_cell_length_a     5.47330
_cell_length_b     5.47341
_cell_length_c     6.71970
_cell_angle_alpha  65.96704
_cell_angle_beta   65.99850
_cell_angle_gamma  60.02002
_cell_volume       153.90963
_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
  Y1 Y 1.00000 0.00003 0.00001 1.00000
  Er1 Er 0.80499 0.80496 0.58506 1.00000
  Er2 Er 0.19507 0.19500 0.41500 1.00000
  P1 P 0.43521 0.43497 0.69458 1.00000
  P2 P 0.56479 0.56503 0.30539 1.00000
  N1 N 0.26078 0.62315 0.27104 1.00000
  N2 N 0.84490 0.26119 0.27091 1.00000
  N3 N 0.62288 0.84536 0.27085 1.00000
  N4 N 0.37713 0.15466 0.72901 1.00000
  N5 N 0.15505 0.73879 0.72917 1.00000
  N6 N 0.73922 0.37685 0.72897 1.00000
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