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La2Er(PN3)2

Alexandria ALEX

Alex-ID: agm033778475 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Er(PN3)2
Alex-ID
agm033778475
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.31
ų
Cell a
5.6916
Å
Cell b
5.6916
Å
Cell c
6.5151
Å
α angle
62.79
°
β angle
62.79
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er(PN3)2
La
2.00 · 18.2%
Er
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3753
eV/atom
Corrected total energy
-88.0803
eV
Raw total energy
-88.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.2092
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

La2Er(PN3)2

Computed at

2024-11-16 02:42:48.993313

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: agm033778475).

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 agm033778475
data_agm033778475
_cell_length_a     5.69159
_cell_length_b     5.69159
_cell_length_c     6.51510
_cell_angle_alpha  62.78761
_cell_angle_beta   62.78761
_cell_angle_gamma  60.07616
_cell_volume       155.31339
_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
  La1 La 0.28416 0.28416 0.68743 1.00000
  La2 La 0.71584 0.71584 0.31257 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  P1 P 0.03786 0.03786 0.29784 1.00000
  P2 P 0.96214 0.96214 0.70216 1.00000
  N1 N 0.22898 0.22898 0.13780 1.00000
  N2 N 0.81852 0.29379 0.69445 1.00000
  N3 N 0.70621 0.18148 0.30555 1.00000
  N4 N 0.18148 0.70621 0.30555 1.00000
  N5 N 0.29379 0.81852 0.69445 1.00000
  N6 N 0.77102 0.77102 0.86220 1.00000
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